azane; 5-[1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)-6-[[(3R,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]amino]hex-1-enyl]-3-chloranyl-2-methoxy-benzoic acid

Systemtic Name: azane; 5-[1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)-6-[[(3R,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]amino]hex-1-enyl]-3-chloranyl-2-methoxy-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-6-[[(3R,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]amino]hex-1-enyl]-3-chloro-2-methoxy-benzoic acid CAS Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-6-[[(3R,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]amino]hex-1-enyl]-3-chloro-2-methoxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-6-[[(3R,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]amino]hex-1-enyl]-3-chloro-2-methoxybenzoic acid Traditional Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-6-[[(3R,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]amino]hex-1-enyl]-3-chloro-2-methoxy-benzoic acid Formula: C49H72Cl2N2O6 MolecularWeight: 856.01178

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Descriptors Computed from Structure

Canonical SMILES:

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

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)NCCCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)C.N

InChI

InChI=1S/C49H69Cl2NO6.H3N/c1-29(2)12-11-13-30(3)39-17-18-40-36-16-15-33-28-34(19-21-48(33,4)41(36)20-22-49(39,40)5)52-23-10-8-9-14-35(31-24-37(46(53)54)44(57-6)42(50)26-31)32-25-38(47(55)56)45(58-7)43(51)27-32;/h14,24-27,29-30,33-34,36,39-41,52H,8-13,15-23,28H2,1-7H3,(H,53,54)(H,55,56);1H3/t30?,33-,34+,36-,39+,40-,41-,48-,49+;/m0./s1