azane; 5-[(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-[(8R,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloranyl-2-oxidanyl-benzoic acid

Systemtic Name: azane; 5-[(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-[(8R,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[(3-carboxy-5-chloro-4-hydroxy-phenyl)-[(8R,10S,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[(3-carboxy-5-chloro-4-hydroxyphenyl)-[(8R,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[(3-carboxy-5-chloro-4-hydroxyphenyl)-[(8R,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[(3-carboxy-5-chloro-4-hydroxy-phenyl)-[(8R,10S,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxy-benzoic acid Formula: C42H57Cl2NO6 MolecularWeight: 742.81108

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C4)C)C.N

Isomeric SMILES

C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3[C@H]2CCC4[C@@]3(CCC(=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C4)C)C.N

InChI

InChI=1S/C42H54Cl2O6.H3N/c1-22(2)7-6-8-23(3)31-11-12-32-28-10-9-27-17-24(13-15-41(27,4)33(28)14-16-42(31,32)5)36(25-18-29(39(47)48)37(45)34(43)20-25)26-19-30(40(49)50)38(46)35(44)21-26;/h18-23,27-28,31-33,45-46H,6-17H2,1-5H3,(H,47,48)(H,49,50);1H3/t23-,27?,28+,31?,32?,33?,41+,42-;/m1./s1