5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid

C73H80Cl2O10 — CID 101070972

IUPAC5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(-c7ccccc7C(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(-c7ccccc7C(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C73H80Cl2O10/c1-43(2)12-10-13-44(3)61-30-31-62-58-29-28-52-36-45(32-34-72(52,4)63(58)33-35-73(61,62)5)14-11-19-53(50-37-59(70(80)81)66(64(74)39-50)84-41-46-20-24-48(25-21-46)54-15-6-8-17-56(54)68(76)77)51-38-60(71(82)83)67(65(75)40-51)85-42-47-22-26-49(27-23-47)55-16-7-9-18-57(55)69(78)79/h6-9,15-27,37-40,43-45,52,58,61-63H,10-14,28-36,41-42H2,1-5H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t44-,45+,52+,58+,61-,62+,63+,72+,73-/m1/s1
InChIKeyWXAUBSIVKMCWTG-FRVBRHKQSA-N
MW1188.34 g/mol
LogP19.23
Rot. Bonds22

About 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid

5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid (PubChem CID 101070972) has the molecular formula C73H80Cl2O10 and a molecular weight of 1188.34 g/mol. Its IUPAC name is 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid
PubChem CID101070972
Molecular FormulaC73H80Cl2O10
Molecular Weight1188.34 g/mol
Exact Mass1186.51
IUPAC Name5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(-c7ccccc7C(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(-c7ccccc7C(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C73H80Cl2O10/c1-43(2)12-10-13-44(3)61-30-31-62-58-29-28-52-36-45(32-34-72(52,4)63(58)33-35-73(61,62)5)14-11-19-53(50-37-59(70(80)81)66(64(74)39-50)84-41-46-20-24-48(25-21-46)54-15-6-8-17-56(54)68(76)77)51-38-60(71(82)83)67(65(75)40-51)85-42-47-22-26-49(27-23-47)55-16-7-9-18-57(55)69(78)79/h6-9,15-27,37-40,43-45,52,58,61-63H,10-14,28-36,41-42H2,1-5H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t44-,45+,52+,58+,61-,62+,63+,72+,73-/m1/s1
InChIKeyWXAUBSIVKMCWTG-FRVBRHKQSA-N
XLogP19.23
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.34
LogP ≤ 519.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid with MolForge

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Related Compounds

methyl 3-chloro-5-[1-[3-chloro-5-methoxycarbonyl-4-[[4-(2-methoxycarbonylphenyl)phenyl]methoxy]phenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-methoxycarbonylphenyl)phenyl]methoxy]benzoate
CID 10677898
(4-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonyl]phenyl]-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(4-nitrophenyl)methoxy]benzoate
CID 22210322
5-[1-[3-carboxy-5-chloro-4-(2-methylpropanoyloxy)phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-(2-methylpropanoyloxy)benzoic acid
CID 3005810
(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate
CID 500374
disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate
CID 10558084
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-methoxybenzoate
CID 10440471
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-methoxybenzoate
CID 11969926
methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate
CID 11803434
3-bromo-5-[1-(3-bromo-5-carboxy-4-hydroxyphenyl)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoic acid
CID 22210483
CID 6331597
CID 6331597
ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate
CID 10843984
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[[(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxoprop-1-enyl]-3-chloro-2-hydroxybenzoic acid
CID 10373074

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid?
The IUPAC name of 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid (CID 101070972) is 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid.
What is the SMILES notation for 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid?
The canonical SMILES for 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(-c7ccccc7C(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(-c7ccccc7C(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid?
The InChIKey is WXAUBSIVKMCWTG-FRVBRHKQSA-N. The full InChI is InChI=1S/C73H80Cl2O10/c1-43(2)12-10-13-44(3)61-30-31-62-58-29-28-52-36-45(32-34-72(52,4)63(58)33-35-73(61,62)5)14-11-19-53(50-37-59(70(80)81)66(64(74)39-50)84-41-46-20-24-48(25-21-46)54-15-6-8-17-56(54)68(76)77)51-38-60(71(82)83)67(65(75)40-51)85-42-47-22-26-49(27-23-47)55-16-7-9-18-57(55)69(78)79/h6-9,15-27,37-40,43-45,52,58,61-63H,10-14,28-36,41-42H2,1-5H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t44-,45+,52+,58+,61-,62+,63+,72+,73-/m1/s1.
What are the key properties of 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid?
5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid has a molecular weight of 1188.34 g/mol, XLogP of 19.23, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-carboxy-4-[[4-(2-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid is sourced from PubChem (CID 101070972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).