azane; 5-[1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)-3-[[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]prop-1-enyl]-3-chloranyl-2-methoxy-benzoic acid

Systemtic Name: azane; 5-[1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)-3-[[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]prop-1-enyl]-3-chloranyl-2-methoxy-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-3-[[(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-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]prop-1-enyl]-3-chloro-2-methoxy-benzoic acid CAS Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-3-[[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]prop-1-enyl]-3-chloro-2-methoxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-3-[[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]prop-1-enyl]-3-chloro-2-methoxybenzoic acid Traditional Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-3-[[(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-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]prop-1-enyl]-3-chloro-2-methoxy-benzoic acid Formula: C46H66Cl2N2O6 MolecularWeight: 813.93204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NCC=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

C[C@H](CCCC(C)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)NCC=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/C46H63Cl2NO6.H3N/c1-26(2)9-8-10-27(3)36-13-14-37-33-12-11-30-25-31(15-18-45(30,4)38(33)16-19-46(36,37)5)49-20-17-32(28-21-34(43(50)51)41(54-6)39(47)23-28)29-22-35(44(52)53)42(55-7)40(48)24-29;/h17,21-24,26-27,30-31,33,36-38,49H,8-16,18-20,25H2,1-7H3,(H,50,51)(H,52,53);1H3/t27-,30+,31-,33+,36-,37+,38+,45+,46-;/m1./s1