5-[1-(3-carboxy-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-benzoic acid; sodium

Systemtic Name: 5-[1-(3-carboxy-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-benzoic acid; sodium Openeye Name: 5-[1-(3-carboxy-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-benzoic acid; sodium CAS Name: 5-[1-(3-carboxy-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-methoxybenzoic acid; sodium IUPAC Name: 5-[1-(3-carboxy-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-methoxybenzoic acid; sodium Traditional Name: 5-[1-(3-carboxy-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-benzoic acid; sodium Formula: C47H66NaO6 MolecularWeight: 750.01311

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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)OC)C(=O)O)C6=CC(=C(C=C6)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)OC)C(=O)O)C6=CC(=C(C=C6)OC)C(=O)O)C)C.[Na]

InChI

InChI=1S/C47H66O6.Na/c1-29(2)10-8-11-30(3)39-18-19-40-36-17-16-34-26-31(22-24-46(34,4)41(36)23-25-47(39,40)5)12-9-13-35(32-14-20-42(52-6)37(27-32)44(48)49)33-15-21-43(53-7)38(28-33)45(50)51;/h13-15,20-21,27-31,34,36,39-41H,8-12,16-19,22-26H2,1-7H3,(H,48,49)(H,50,51);/t30?,31-,34-,36-,39+,40-,41-,46-,47+;/m0./s1