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

Systemtic Name: azane; 5-[1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-5-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-5-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-5-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxy-benzoic acid Formula: C39H51Cl2NO6 MolecularWeight: 700.73134

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O)C3CCC4C3(CCC5C4CCC6C5(CCCC6)C)C.N

Isomeric SMILES

CC(CCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O)C3CCC4[C@@]3(CCC5C4CC[C@H]6[C@@]5(CCCC6)C)C.N

InChI

InChI=1S/C39H48Cl2O6.H3N/c1-21(29-12-13-30-26-11-10-24-8-4-5-15-38(24,2)31(26)14-16-39(29,30)3)7-6-9-25(22-17-27(36(44)45)34(42)32(40)19-22)23-18-28(37(46)47)35(43)33(41)20-23;/h9,17-21,24,26,29-31,42-43H,4-8,10-16H2,1-3H3,(H,44,45)(H,46,47);1H3/t21?,24-,26?,29?,30?,31?,38-,39+;/m0./s1