5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloranyl-4-methoxy-phenyl)methyl]-4-methoxy-phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,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]but-1-enyl]-2-methoxy-phenyl]methyl]-3-chloranyl-2-methoxy-benzoic acid; sodium

Systemtic Name: 5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloranyl-4-methoxy-phenyl)methyl]-4-methoxy-phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,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]but-1-enyl]-2-methoxy-phenyl]methyl]-3-chloranyl-2-methoxy-benzoic acid; sodium Openeye Name: 5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloro-4-methoxy-phenyl)methyl]-4-methoxy-phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-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-methoxy-phenyl]methyl]-3-chloro-2-methoxy-benzoic acid; sodium CAS Name: 5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloro-4-methoxyphenyl)methyl]-4-methoxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,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]but-1-enyl]-2-methoxyphenyl]methyl]-3-chloro-2-methoxybenzoic acid; sodium IUPAC Name: 5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloro-4-methoxyphenyl)methyl]-4-methoxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,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]but-1-enyl]-2-methoxyphenyl]methyl]-3-chloro-2-methoxybenzoic acid; sodium Traditional Name: 5-[3-carboxy-5-[1-[3-carboxy-5-(3-carboxy-5-chloro-4-methoxy-benzyl)-4-methoxy-phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-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-methoxy-benzyl]-3-chloro-2-methoxy-benzoic acid; sodium Formula: C65H80Cl2NaO12 MolecularWeight: 1147.21927

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)CC6=CC(=C(C(=C6)C(=O)O)OC)Cl)OC)C(=O)O)C7=CC(=C(C(=C7)CC8=CC(=C(C(=C8)C(=O)O)OC)Cl)OC)C(=O)O)C)C.[Na]

Isomeric SMILES

CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)CC6=CC(=C(C(=C6)C(=O)O)OC)Cl)OC)C(=O)O)C7=CC(=C(C(=C7)CC8=CC(=C(C(=C8)C(=O)O)OC)Cl)OC)C(=O)O)C)C.[Na]

InChI

InChI=1S/C65H80Cl2O12.Na/c1-35(2)12-10-13-36(3)51-18-19-52-46-17-16-44-26-37(20-22-64(44,4)53(46)21-23-65(51,52)5)14-11-15-45(40-31-42(56(76-6)49(33-40)62(72)73)24-38-27-47(60(68)69)58(78-8)54(66)29-38)41-32-43(57(77-7)50(34-41)63(74)75)25-39-28-48(61(70)71)59(79-9)55(67)30-39;/h15,27-37,44,46,51-53H,10-14,16-26H2,1-9H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75);/t36?,37-,44-,46-,51+,52-,53-,64-,65+;/m0./s1