5-[1-[3-carboxy-5-chloranyl-4-[[4-(dihydroxyboranyl)phenyl]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]-3-chloranyl-2-[[4-(dihydroxyboranyl)phenyl]methoxy]benzoic acid; sodium

Systemtic Name: 5-[1-[3-carboxy-5-chloranyl-4-[[4-(dihydroxyboranyl)phenyl]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]-3-chloranyl-2-[[4-(dihydroxyboranyl)phenyl]methoxy]benzoic acid; sodium Openeye Name: 2-[(4-boronophenyl)methoxy]-5-[1-[4-[(4-boronophenyl)methoxy]-3-carboxy-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 CAS Name: 2-[(4-boronophenyl)methoxy]-5-[1-[4-[(4-boronophenyl)methoxy]-3-carboxy-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]-3-chlorobenzoic acid; sodium IUPAC Name: 2-[(4-boronophenyl)methoxy]-5-[1-[4-[(4-boronophenyl)methoxy]-3-carboxy-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]-3-chlorobenzoic acid; sodium Traditional Name: 2-(4-boronobenzyl)oxy-5-[1-[4-(4-boronobenzyl)oxy-3-carboxy-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: C59H74B2Cl2NaO10 MolecularWeight: 1058.73063

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)C(=CCCC3CCC4(C(C3)CCC5C4CCC6(C5CCC6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)B(O)O)C(=O)O)C(=O)O)(O)O.[Na]

Isomeric SMILES

B(C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)C(=CCC[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5CC[C@@H]6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)B(O)O)C(=O)O)C(=O)O)(O)O.[Na]

InChI

InChI=1S/C59H74B2Cl2O10.Na/c1-35(2)8-6-9-36(3)49-22-23-50-46-21-16-42-28-37(24-26-58(42,4)51(46)25-27-59(49,50)5)10-7-11-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-12-17-43(18-13-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-19-44(20-15-39)61(70)71;/h11-15,17-20,29-32,35-37,42,46,49-51,68-71H,6-10,16,21-28,33-34H2,1-5H3,(H,64,65)(H,66,67);/t36?,37-,42-,46-,49+,50-,51-,58-,59+;/m0./s1