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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

Thapsigargin, 99% (TLC), 97.6% (HPLC), MP Biomedicals™

CAS: 67526-95-8 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 67526-95-8
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
2

Neu5Troc[1Me,4789Ac]alpha(2-3)Gal[26Bn]-beta-MP 98.0+%, TCI America™

CAS: 610763-72-9 Molecular Formula: C48H56Cl3NO20 Molecular Weight (g/mol): 1073.313 InChI Key: HNINFVMNWIPTPG-IJDKSFGZSA-N PubChem CID: 56973700 IUPAC Name: methyl 4-acetyloxy-2-[5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate SMILES: CC(=O)OCC(C(C1C(C(CC(O1)(C(=O)OC)OC2C(C(OC(C2OCC3=CC=CC=C3)OC4=CC=C(C=C4)OC)COCC5=CC=CC=C5)O)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C

PubChem CID 56973700
CAS 610763-72-9
Molecular Weight (g/mol) 1073.313
SMILES CC(=O)OCC(C(C1C(C(CC(O1)(C(=O)OC)OC2C(C(OC(C2OCC3=CC=CC=C3)OC4=CC=C(C=C4)OC)COCC5=CC=CC=C5)O)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
IUPAC Name methyl 4-acetyloxy-2-[5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate
InChI Key HNINFVMNWIPTPG-IJDKSFGZSA-N
Molecular Formula C48H56Cl3NO20
3

Benzenepentacarboxylic Acid 98.0+%, TCI America™

CAS: 1585-40-6 Molecular Formula: C11H6O10 Molecular Weight (g/mol): 298.159 MDL Number: MFCD00020281 InChI Key: QNSOHXTZPUMONC-UHFFFAOYSA-N PubChem CID: 15314 IUPAC Name: benzene-1,2,3,4,5-pentacarboxylic acid SMILES: C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

PubChem CID 15314
CAS 1585-40-6
Molecular Weight (g/mol) 298.159
MDL Number MFCD00020281
SMILES C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
IUPAC Name benzene-1,2,3,4,5-pentacarboxylic acid
InChI Key QNSOHXTZPUMONC-UHFFFAOYSA-N
Molecular Formula C11H6O10
4

Thermo Scientific Chemicals o-Cresolphthalein complexone, indicator grade

CAS: 2411-89-4 Molecular Formula: C32H32N2O12 Molecular Weight (g/mol): 636.61 MDL Number: MFCD00005911 InChI Key: IYZPEGVSBUNMBE-UHFFFAOYSA-N Synonym: o-cresolphthalein complexone,phthalein purple,cresolphthalexon,o-cresolphthalexon,phthalein complexon,o-cresolphthalein complexon,cresolphthalein complexon,metal phthalein,cresolphthalein complexone,unii-a4p6737i7f PubChem CID: 75485 IUPAC Name: 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid SMILES: CC1=CC(=CC(CN(CC(O)=O)CC(O)=O)=C1O)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1

PubChem CID 75485
CAS 2411-89-4
Molecular Weight (g/mol) 636.61
MDL Number MFCD00005911
SMILES CC1=CC(=CC(CN(CC(O)=O)CC(O)=O)=C1O)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1
Synonym o-cresolphthalein complexone,phthalein purple,cresolphthalexon,o-cresolphthalexon,phthalein complexon,o-cresolphthalein complexon,cresolphthalein complexon,metal phthalein,cresolphthalein complexone,unii-a4p6737i7f
IUPAC Name 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
InChI Key IYZPEGVSBUNMBE-UHFFFAOYSA-N
Molecular Formula C32H32N2O12
5

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
6

Thapsigargin, 97%

CAS: 67526-95-8 Molecular Formula: C34H50O12 Molecular Weight (g/mol): 650.76 MDL Number: MFCD00083511 InChI Key: IXFPJGBNCFXKPI-FSIHEZPISA-N PubChem CID: 126969181 IUPAC Name: [(3S,3aR,4S,6S,6aS,7S,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[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 67526-95-8
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
IUPAC Name [(3S,3aR,4S,6S,6aS,7S,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
InChI Key IXFPJGBNCFXKPI-FSIHEZPISA-N
Molecular Formula C34H50O12
7

Sigma Aldrich Fine Chemicals Biosciences Thapsigargin 98 (HPLC), solid film, 67526-95-8, MFCD00083511

Thapsigargin 98 (HPLC), solid film

ENCOMPASS
8

Sigma Aldrich Fine Chemicals Biosciences Thapsigargin >=98% (HPLC), solid film | 67526-95-8 | MFCD00083511 | 10MG

Thapsigargin >=98% (HPLC), solid film | Purity: >=98% (HPLC) | Mol Wt: 650.75 | 67526-95-8 | MFCD00083511 | 10MG

ENCOMPASS
9

Sigma Aldrich Fine Chemicals Biosciences Thapsigargin | 67526-95-8 | MFCD00083511 | .5mg

Thapsigargin | Purity: 98% | Mol Wt: 650.75 | 67526-95-8 | MFCD00083511 | .5mg

ENCOMPASS