5-[1-[3-carboxy-4-[(3-carboxyphenyl)methoxy]-5-chloranyl-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-[(3-carboxyphenyl)methoxy]-3-chloranyl-benzoic acid; sodium

Systemtic Name: 5-[1-[3-carboxy-4-[(3-carboxyphenyl)methoxy]-5-chloranyl-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-[(3-carboxyphenyl)methoxy]-3-chloranyl-benzoic acid; sodium Openeye Name: 5-[1-[3-carboxy-4-[(3-carboxyphenyl)methoxy]-5-chloro-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-[(3-carboxyphenyl)methoxy]-3-chloro-benzoic acid; sodium CAS Name: 5-[1-[3-carboxy-4-[(3-carboxyphenyl)methoxy]-5-chlorophenyl]-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-[(3-carboxyphenyl)methoxy]-3-chlorobenzoic acid; sodium IUPAC Name: 5-[1-[3-carboxy-4-[(3-carboxyphenyl)methoxy]-5-chlorophenyl]-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-[(3-carboxyphenyl)methoxy]-3-chlorobenzoic acid; sodium Traditional Name: 2-(3-carboxybenzyl)oxy-5-[1-[3-carboxy-4-(3-carboxybenzyl)oxy-5-chloro-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]-3-chloro-benzoic acid; sodium Formula: C61H72Cl2NaO10 MolecularWeight: 1059.11415

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC6=CC=CC(=C6)C(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)C(=O)O)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)Cl)OCC6=CC=CC(=C6)C(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)C(=O)O)C(=O)O)C)C.[Na]

InChI

InChI=1S/C61H72Cl2O10.Na/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-44-28-37(22-24-60(44,4)51(46)23-25-61(49,50)5)12-9-17-45(42-29-47(58(68)69)54(52(62)31-42)72-33-38-13-7-15-40(26-38)56(64)65)43-30-48(59(70)71)55(53(63)32-43)73-34-39-14-8-16-41(27-39)57(66)67;/h7-8,13-17,26-27,29-32,35-37,44,46,49-51H,6,9-12,18-25,28,33-34H2,1-5H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71);/t36?,37-,44-,46-,49+,50-,51-,60-,61+;/m0./s1