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

Systemtic Name: azane; 5-[5-[(5R,8R,10S,13R)-3,3-bis(fluoranyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)hex-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-5-[(5R,8R,10S,13R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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-[(5R,8R,10S,13R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(5R,8R,10S,13R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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-[(5R,8R,10S,13R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxy-benzoic acid Formula: C39H49Cl2F2NO6 MolecularWeight: 736.712266

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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(CCC(C6)(F)F)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(CCC5[C@H]4CC[C@H]6[C@@]5(CCC(C6)(F)F)C)C.N

InChI

InChI=1S/C39H46Cl2F2O6.H3N/c1-20(28-9-10-29-25-8-7-23-19-39(42,43)14-13-37(23,2)30(25)11-12-38(28,29)3)5-4-6-24(21-15-26(35(46)47)33(44)31(40)17-21)22-16-27(36(48)49)34(45)32(41)18-22;/h6,15-18,20,23,25,28-30,44-45H,4-5,7-14,19H2,1-3H3,(H,46,47)(H,48,49);1H3/t20?,23-,25+,28?,29?,30?,37+,38-;/m1./s1