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Pentacarboxylic acids and derivatives

Pentacarboxylic acids and derivatives

Organic compounds that contain five carboxyl groups; carboxyl groups consist of a carbonyl group bonded to a hydroxy group. Includes compounds that are derived from pentacarboxylic acids.
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1 – 15 of 70 results
1

Diethylenetriaminepentaacetic acid, 98+%

CAS: 67-43-6 Molecular Formula: C14H23N3O10 Molecular Weight (g/mol): 393.34 InChI Key: QPCDCPDFJACHGM-UHFFFAOYSA-N Synonym: pentetic acid,diethylenetriaminepentaacetic acid,dtpa,detapac,complexon v,detarex,perma kleer,titriplex v,monaquest cai,hamp-ex acid PubChem CID: 3053 ChEBI: CHEBI:35739 IUPAC Name: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid SMILES: C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

PubChem CID 3053
CAS 67-43-6
Molecular Weight (g/mol) 393.34
ChEBI CHEBI:35739
SMILES C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Synonym pentetic acid,diethylenetriaminepentaacetic acid,dtpa,detapac,complexon v,detarex,perma kleer,titriplex v,monaquest cai,hamp-ex acid
IUPAC Name 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
InChI Key QPCDCPDFJACHGM-UHFFFAOYSA-N
Molecular Formula C14H23N3O10
2

Thermo Scientific Chemicals beta-D-Glucose pentaacetate, 98%

CAS: 604-69-3 MDL Number: MFCD00006597 InChI Key: LPTITAGPBXDDGR-IBEHDNSVSA-N Synonym: beta-d-glucose pentaacetate,penta-o-acetyl-beta-d-glucopyranose,unii-v833p95coc,1,2,3,4,6-penta-o-acetyl-beta-d-glucopyranose,1,2,3,4,6-penta-o-acetyl-b-d-glucopyranose,beta-d-glucopyranose pentaacetate,2r,3r,4s,5r,6s-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,2s,3r,4s,5r,6r-6-acetoxymethyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,glucopyranose, pentaacetate, .beta.-d,penta-o-acetyl-β PubChem CID: 2724702 IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

PubChem CID 2724702
CAS 604-69-3
MDL Number MFCD00006597
SMILES CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Synonym beta-d-glucose pentaacetate,penta-o-acetyl-beta-d-glucopyranose,unii-v833p95coc,1,2,3,4,6-penta-o-acetyl-beta-d-glucopyranose,1,2,3,4,6-penta-o-acetyl-b-d-glucopyranose,beta-d-glucopyranose pentaacetate,2r,3r,4s,5r,6s-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,2s,3r,4s,5r,6r-6-acetoxymethyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,glucopyranose, pentaacetate, .beta.-d,penta-o-acetyl-β
IUPAC Name [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI Key LPTITAGPBXDDGR-IBEHDNSVSA-N
3

Diethylenetriaminepentaacetic Acid Calcium Trisodium Salt Hydrate 98.0+%, TCI America™
SDP

CAS: 207226-35-5 Molecular Formula: C14H20CaN3Na3O11 Molecular Weight (g/mol): 515.37 MDL Number: MFCD00150947 InChI Key: AWBWYUNJDQLQGT-UHFFFAOYSA-I Synonym: Calcium Trisodium Diethylenetriaminepentaacetate PubChem CID: 17749130 IUPAC Name: calcium trisodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate hydrate SMILES: O.[Na+].[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O

PubChem CID 17749130
CAS 207226-35-5
Molecular Weight (g/mol) 515.37
MDL Number MFCD00150947
SMILES O.[Na+].[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
Synonym Calcium Trisodium Diethylenetriaminepentaacetate
IUPAC Name calcium trisodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate hydrate
InChI Key AWBWYUNJDQLQGT-UHFFFAOYSA-I
Molecular Formula C14H20CaN3Na3O11
4

Thermo Scientific Chemicals alpha-D-Glucose pentaacetate, 98%

CAS: 604-68-2 Molecular Formula: C16H22O11 Molecular Weight (g/mol): 390.34 MDL Number: MFCD00064071,MFCD00064081 InChI Key: LPTITAGPBXDDGR-UHFFFAOYNA-N Synonym: alpha-d-glucose pentaacetate,a-d-glucopyranose pentaacetate,pentaacetyl-alpha-d-glucose,penta-o-acetyl-alpha-d-glucopyranose,unii-1cs424ns93,1,2,3,4,6-penta-o-acetyl-alpha-d-glucopyranose,alpha-d-glucopyranose pentaacetate,2r,3r,4s,5r,6r-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,glucopyranose, pentaacetate, .alpha.-d,a-d-glucose pentaacetate PubChem CID: 2723636 IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

EDGE
PubChem CID 2723636
CAS 604-68-2
Molecular Weight (g/mol) 390.34
MDL Number MFCD00064071,MFCD00064081
SMILES CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
Synonym alpha-d-glucose pentaacetate,a-d-glucopyranose pentaacetate,pentaacetyl-alpha-d-glucose,penta-o-acetyl-alpha-d-glucopyranose,unii-1cs424ns93,1,2,3,4,6-penta-o-acetyl-alpha-d-glucopyranose,alpha-d-glucopyranose pentaacetate,2r,3r,4s,5r,6r-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,glucopyranose, pentaacetate, .alpha.-d,a-d-glucose pentaacetate
IUPAC Name [(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI Key LPTITAGPBXDDGR-UHFFFAOYNA-N
Molecular Formula C16H22O11
5

Diethylenetriaminepentaacetic acid, 98+%

CAS: 67-43-6 Molecular Formula: C14H23N3O10 Molecular Weight (g/mol): 393.349 MDL Number: MFCD00004289 InChI Key: QPCDCPDFJACHGM-UHFFFAOYSA-N Synonym: pentetic acid,diethylenetriaminepentaacetic acid,dtpa,detapac,complexon v,detarex,perma kleer,titriplex v,monaquest cai,hamp-ex acid PubChem CID: 3053 ChEBI: CHEBI:35739 IUPAC Name: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid SMILES: C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

PubChem CID 3053
CAS 67-43-6
Molecular Weight (g/mol) 393.349
ChEBI CHEBI:35739
MDL Number MFCD00004289
SMILES C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Synonym pentetic acid,diethylenetriaminepentaacetic acid,dtpa,detapac,complexon v,detarex,perma kleer,titriplex v,monaquest cai,hamp-ex acid
IUPAC Name 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
InChI Key QPCDCPDFJACHGM-UHFFFAOYSA-N
Molecular Formula C14H23N3O10
6

Thermo Scientific Chemicals Diethylenetriaminepentaacetic acid, pentasodium salt, tech., 40% aqueous solution

CAS: 140-01-2 | C14H18N3Na5O10 | 503.26 g/mol

Linear Formula NaOCOCH2N(CH2CH2N(CH2COONa)2)2
Molecular Weight (g/mol) 503.26
InChI Key LQPLDXQVILYOOL-UHFFFAOYSA-I
Density 1.2900g/mL
PubChem CID 8779
Name Note 40% Aqueous Solution
Percent Purity 39 to 41%
pH 11.0 to 12.0 (1% aq. soln.)
Formula Weight 503.26
Melting Point -40°C
Boiling Point 106°C
Physical Form Solution
Chemical Name or Material Diethylenetriaminepentaacetic acid, pentasodium salt
Grade Technical
SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
CAS 7732-18-5
Health Hazard 3 GHS P Statement
Wash face,hands and any exposed skin thoroughly after handling.
Wear eye protection/face protection.
IF IN EYES: Rinse cautiously with water for several minutes.
Remove contact lenses,if present and easy to do.
Cont
MDL Number MFCD00051016
Health Hazard 2 GHS H Statement
Causes serious eye irritation.
Solubility Information Solubility in water: soluble. Other solubilities: mixible with many organic solvents
Packaging Glass bottle
Flash Point >100°C
Health Hazard 1 GHS Signal Word: Warning
Refractive Index 1.4185 to 1.4205
Synonym pentasodium dtpa,tetralon b,trilon c,versenex 80,pentasodium pentetate,hamp-ex 80,detarex py,kiresuto p,chelest p,plexene d
IUPAC Name pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
Beilstein 04, III, 1190
Molecular Formula C14H18N3Na5O10
EINECS Number 205-391-3
Specific Gravity 1.29
7

Thapsigargin, 95%

CAS: 67526958 Molecular Formula: C34H50O12 Molecular Weight (g/mol): 650.76 MDL Number: MFCD00083511 InChI Key: IXFPJGBNCFXKPI-FSIHEZPISA-N PubChem CID: 126969181 SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC

PubChem CID 126969181
CAS 67526958
Molecular Weight (g/mol) 650.76
MDL Number MFCD00083511
SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC
InChI Key IXFPJGBNCFXKPI-FSIHEZPISA-N
Molecular Formula C34H50O12
8

Thermo Scientific Chemicals 1,2,3,4,6-Penta-O-acetyl-D-mannopyranose, 98%

CAS: 25941-03-1 Molecular Formula: C16H22O11 Molecular Weight (g/mol): 390.341 MDL Number: MFCD05864874 InChI Key: LPTITAGPBXDDGR-WHWZVRATSA-N Synonym: 1,2,3,4,6-penta-o-acetyl-d-mannopyranose,d-mannopyranose pentaacetate,3s,4s,5r,6r-6-acetoxymethyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,2r,3r,4s,5s-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,mannopyranose pentaacetate,d-mannopyranose, pentaacetate,1,2,3,4,6-pentaacetate d-mannopyranose,d-mannopyranose,1,2,3,4,6-pentaacetate,1,2,3,4,6-penta-o-acetyl-dmannopyranose,1,2,3,4,6-penta-o-acetyl-alpha,beta-d-mannose PubChem CID: 11811209 IUPAC Name: [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

PubChem CID 11811209
CAS 25941-03-1
Molecular Weight (g/mol) 390.341
MDL Number MFCD05864874
SMILES CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Synonym 1,2,3,4,6-penta-o-acetyl-d-mannopyranose,d-mannopyranose pentaacetate,3s,4s,5r,6r-6-acetoxymethyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,2r,3r,4s,5s-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,mannopyranose pentaacetate,d-mannopyranose, pentaacetate,1,2,3,4,6-pentaacetate d-mannopyranose,d-mannopyranose,1,2,3,4,6-pentaacetate,1,2,3,4,6-penta-o-acetyl-dmannopyranose,1,2,3,4,6-penta-o-acetyl-alpha,beta-d-mannose
IUPAC Name [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI Key LPTITAGPBXDDGR-WHWZVRATSA-N
Molecular Formula C16H22O11
9

alpha-D-Glucose pentaacetate, 99%

CAS: 604-68-2 Molecular Formula: C16H22O11 Molecular Weight (g/mol): 390.34 MDL Number: MFCD00064071,MFCD00064081 InChI Key: LPTITAGPBXDDGR-UHFFFAOYNA-N Synonym: alpha-d-glucose pentaacetate,a-d-glucopyranose pentaacetate,pentaacetyl-alpha-d-glucose,penta-o-acetyl-alpha-d-glucopyranose,unii-1cs424ns93,1,2,3,4,6-penta-o-acetyl-alpha-d-glucopyranose,alpha-d-glucopyranose pentaacetate,2r,3r,4s,5r,6r-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,glucopyranose, pentaacetate, .alpha.-d,a-d-glucose pentaacetate PubChem CID: 2723636 IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

PubChem CID 2723636
CAS 604-68-2
Molecular Weight (g/mol) 390.34
MDL Number MFCD00064071,MFCD00064081
SMILES CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
Synonym alpha-d-glucose pentaacetate,a-d-glucopyranose pentaacetate,pentaacetyl-alpha-d-glucose,penta-o-acetyl-alpha-d-glucopyranose,unii-1cs424ns93,1,2,3,4,6-penta-o-acetyl-alpha-d-glucopyranose,alpha-d-glucopyranose pentaacetate,2r,3r,4s,5r,6r-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate,glucopyranose, pentaacetate, .alpha.-d,a-d-glucose pentaacetate
IUPAC Name [(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI Key LPTITAGPBXDDGR-UHFFFAOYNA-N
Molecular Formula C16H22O11
10

Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucuronate, 98%, Thermo Scientific Chemicals

CAS: 7355-18-2 Molecular Formula: C15H20O11 Molecular Weight (g/mol): 376.314 MDL Number: MFCD00069834 InChI Key: DPOQCELSZBSZGX-XOBFJNJYSA-N Synonym: 2s,3r,4s,5s,6s-6-methoxycarbonyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,methyl o-tetraacetyl-beta-d-glucopyranuronate,methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucuronate,methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronate,methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronate,methyl 2s,3s,4s,5r,6s-3,4,5,6-tetrakis acetyloxy oxane-2-carboxylate,1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronic acid methyl ester,a-d-glucopyranuronate,a-d-glucopyranuronate,beta-d-glucopyranuronic acid, methyl ester, tetraacetate,methyl 1,2,3,4-tetra-o-acetyl-d-glucuronate PubChem CID: 95087 IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate SMILES: CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C

PubChem CID 95087
CAS 7355-18-2
Molecular Weight (g/mol) 376.314
MDL Number MFCD00069834
SMILES CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C
Synonym 2s,3r,4s,5s,6s-6-methoxycarbonyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,methyl o-tetraacetyl-beta-d-glucopyranuronate,methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucuronate,methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronate,methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronate,methyl 2s,3s,4s,5r,6s-3,4,5,6-tetrakis acetyloxy oxane-2-carboxylate,1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronic acid methyl ester,a-d-glucopyranuronate,a-d-glucopyranuronate,beta-d-glucopyranuronic acid, methyl ester, tetraacetate,methyl 1,2,3,4-tetra-o-acetyl-d-glucuronate
IUPAC Name methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
InChI Key DPOQCELSZBSZGX-XOBFJNJYSA-N
Molecular Formula C15H20O11
11

beta-D-Galactose pentaacetate, 98%

CAS: 4163-60-4 Molecular Formula: C16H22O11 Molecular Weight (g/mol): 390.341 MDL Number: MFCD00063259 InChI Key: LPTITAGPBXDDGR-LYYZXLFJSA-N Synonym: beta-d-galactose pentaacetate,penta-o-acetyl-beta-d-galactopyranose,b-d-galactose pentaacetate,beta-d-galactopyranose pentaacetate,beta-d-galactosepentaacetate,beta-d-galactopyranose, pentaacetate,2s,3r,4s,5s,6r-6-acetoxymethyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,1,2,3,4,6-penta-o-acetyl-beta-d-galactose,1,2,3,4,6-penta-o-acetyl-beta-d-galactopyranose,2r,3s,4s,5r,6s-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate PubChem CID: 94752 IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

PubChem CID 94752
CAS 4163-60-4
Molecular Weight (g/mol) 390.341
MDL Number MFCD00063259
SMILES CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Synonym beta-d-galactose pentaacetate,penta-o-acetyl-beta-d-galactopyranose,b-d-galactose pentaacetate,beta-d-galactopyranose pentaacetate,beta-d-galactosepentaacetate,beta-d-galactopyranose, pentaacetate,2s,3r,4s,5s,6r-6-acetoxymethyl tetrahydro-2h-pyran-2,3,4,5-tetrayl tetraacetate,1,2,3,4,6-penta-o-acetyl-beta-d-galactose,1,2,3,4,6-penta-o-acetyl-beta-d-galactopyranose,2r,3s,4s,5r,6s-3,4,5,6-tetrakis acetyloxy oxan-2-yl methyl acetate
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI Key LPTITAGPBXDDGR-LYYZXLFJSA-N
Molecular Formula C16H22O11
12

Thapsigargin, Tocris Bioscience™
GSA_VA GREENER_CHOICE

CAS: 67526958 Molecular Formula: C34H50O12 Molecular Weight (g/mol): 650.76 MDL Number: MFCD00083511 InChI Key: IXFPJGBNCFXKPI-FSIHEZPISA-N Synonym: thapsigargin,unii-z96bq26rzd,z96bq26rzd,chembl96926,octanoic acid 3s-3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha z , 9balpha-6-acetyloxy-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy-azuleno 4,5-b furan-7-yl ester,octanoic acid, 6-acetyloxy-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy azuleno 4,5-b furan-7-yl ester, 3s-3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha z ,9balpha,tg1,--thapsigargin,octanoic acid 3s-3alpha, 3abeta, 4alpha, 6beta,6abeta, 7beta, 8alpha z , 9balpha-6-acetyloxy-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy-azuleno 4,5-b furan-7-yl ester,octanoic acid 3s-3alpha, 3abeta, 4alpha,6beta, 6abeta, 7beta, 8alpha z , 9balpha-6-acetyloxy-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy-azuleno 4,5-b furan-7-yl ester PubChem CID: 126969181 IUPAC Name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC

PubChem CID 126969181
CAS 67526958
Molecular Weight (g/mol) 650.76
MDL Number MFCD00083511
SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC
Synonym thapsigargin,unii-z96bq26rzd,z96bq26rzd,chembl96926,octanoic acid 3s-3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha z , 9balpha-6-acetyloxy-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy-azuleno 4,5-b furan-7-yl ester,octanoic acid, 6-acetyloxy-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy azuleno 4,5-b furan-7-yl ester, 3s-3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha z ,9balpha,tg1,--thapsigargin,octanoic acid 3s-3alpha, 3abeta, 4alpha, 6beta,6abeta, 7beta, 8alpha z , 9balpha-6-acetyloxy-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy-azuleno 4,5-b furan-7-yl ester,octanoic acid 3s-3alpha, 3abeta, 4alpha,6beta, 6abeta, 7beta, 8alpha z , 9balpha-6-acetyloxy-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-2-methyl-1-oxo-2-butenyl oxy-2-oxo-4-1-oxobutoxy-azuleno 4,5-b furan-7-yl ester
IUPAC Name (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate
InChI Key IXFPJGBNCFXKPI-FSIHEZPISA-N
Molecular Formula C34H50O12
13

alpha-D-Galactose pentaacetate

CAS: 4163-59-1 Molecular Formula: C16H22O11 Molecular Weight (g/mol): 390.34 MDL Number: MFCD00064081 InChI Key: LPTITAGPBXDDGR-UHFFFAOYNA-N Synonym: alpha-d-galactose pentaacetate,a-d-galactose pentaacetate,pentaacetyl-alpha-d-galactose,alpha-d-galactose penta-acetate,1,2,3,4,6-penta-o-acetyl-alpha-d-galactopyranose,alpha-d-galactose-pentaacetate,1,2,3,4,6-pentaacetyl-alpha-d-galactose,alpha-d-galactose 1,2,3,4,6-pentaacetate,1,2,3,4,6-penta-o-acetyl-alpha-d-galactose,penta-o-acetyl-alpha-d-galactose PubChem CID: 6432426 ChEBI: CHEBI:63145 IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

PubChem CID 6432426
CAS 4163-59-1
Molecular Weight (g/mol) 390.34
ChEBI CHEBI:63145
MDL Number MFCD00064081
SMILES CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
Synonym alpha-d-galactose pentaacetate,a-d-galactose pentaacetate,pentaacetyl-alpha-d-galactose,alpha-d-galactose penta-acetate,1,2,3,4,6-penta-o-acetyl-alpha-d-galactopyranose,alpha-d-galactose-pentaacetate,1,2,3,4,6-pentaacetyl-alpha-d-galactose,alpha-d-galactose 1,2,3,4,6-pentaacetate,1,2,3,4,6-penta-o-acetyl-alpha-d-galactose,penta-o-acetyl-alpha-d-galactose
IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI Key LPTITAGPBXDDGR-UHFFFAOYNA-N
Molecular Formula C16H22O11
14

Thermo Scientific Chemicals Thymolphthalexone

CAS: 1913-93-5 Molecular Formula: C38H44N2O12 Molecular Weight (g/mol): 720.77 MDL Number: MFCD00001619 InChI Key: AGXCADFSYJNMEG-UHFFFAOYNA-N Synonym: thymolphthalexone,thymolphthalein complexon,thymolphthalein complexone,thymolphthalexon,thymolphthalein-3,3'-bismethyliminodiacetic acid,3-1-3-bis carboxymethyl amino methyl-4-hydroxy-5-isopropyl-2-methylphenyl-3-oxo-2-benzofuran-1-yl-6-hydroxy-5-isopropyl-2-methylphenyl methyl carboxymethyl amino acetic acid,n,n'-3-oxo-1 3h-isobenzofuranylidene bis 6-hydroxy-2-methyl-5-1-methylethyl-3,1-phenylene methylene bis n-carboxymethyl glycine,thymophthalexon,3',3-bis n,n-di carboxymethyl aminomethyl thymolphthalein,2,2',2,2'-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl bis 6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene methylenenitrilo tetraacetic acid PubChem CID: 112918 IUPAC Name: 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid SMILES: CC(C)C1=CC(=C(C)C(C[NH+](CC(O)=O)CC([O-])=O)=C1O)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(C[NH+](CC(O)=O)CC([O-])=O)=C1C

PubChem CID 112918
CAS 1913-93-5
Molecular Weight (g/mol) 720.77
MDL Number MFCD00001619
SMILES CC(C)C1=CC(=C(C)C(C[NH+](CC(O)=O)CC([O-])=O)=C1O)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(C[NH+](CC(O)=O)CC([O-])=O)=C1C
Synonym thymolphthalexone,thymolphthalein complexon,thymolphthalein complexone,thymolphthalexon,thymolphthalein-3,3'-bismethyliminodiacetic acid,3-1-3-bis carboxymethyl amino methyl-4-hydroxy-5-isopropyl-2-methylphenyl-3-oxo-2-benzofuran-1-yl-6-hydroxy-5-isopropyl-2-methylphenyl methyl carboxymethyl amino acetic acid,n,n'-3-oxo-1 3h-isobenzofuranylidene bis 6-hydroxy-2-methyl-5-1-methylethyl-3,1-phenylene methylene bis n-carboxymethyl glycine,thymophthalexon,3',3-bis n,n-di carboxymethyl aminomethyl thymolphthalein,2,2',2,2'-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl bis 6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene methylenenitrilo tetraacetic acid
IUPAC Name 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
InChI Key AGXCADFSYJNMEG-UHFFFAOYNA-N
Molecular Formula C38H44N2O12
15

Diethylenetriaminepentaacetic Acid, Pentasodium Salt, 41% Solution in Water, Spectrum™ Chemical
SDP

CAS: 140-01-2 Molecular Formula: C14H18N3Na5O10 Molecular Weight (g/mol): 503.26 MDL Number: MFCD00051016 InChI Key: LQPLDXQVILYOOL-UHFFFAOYSA-I IUPAC Name: pentasodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O

CAS 140-01-2
Molecular Weight (g/mol) 503.26
MDL Number MFCD00051016
SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
IUPAC Name pentasodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate
InChI Key LQPLDXQVILYOOL-UHFFFAOYSA-I
Molecular Formula C14H18N3Na5O10