azane; 5-[1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-5-[(3S,8R,10S,13R)-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]pent-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid

Systemtic Name: azane; 5-[1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-5-[(3S,8R,10S,13R)-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]pent-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-5-[(3S,8R,10S,13R)-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]pent-1-enyl]-3-chloro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(3S,8R,10S,13R)-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]pent-1-enyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(3S,8R,10S,13R)-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]pent-1-enyl]-3-chloro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-5-[(3S,8R,10S,13R)-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]pent-1-enyl]-3-chloro-2-hydroxy-benzoic acid Formula: C46H65Cl2NO6 MolecularWeight: 798.9174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C46H62Cl2O6.H3N/c1-26(2)9-8-10-27(3)36-15-16-37-33-14-13-31-21-28(17-19-45(31,4)38(33)18-20-46(36,37)5)11-6-7-12-32(29-22-34(43(51)52)41(49)39(47)24-29)30-23-35(44(53)54)42(50)40(48)25-30;/h12,22-28,31,33,36-38,49-50H,6-11,13-21H2,1-5H3,(H,51,52)(H,53,54);1H3/t27-,28+,31?,33+,36?,37?,38?,45+,46-;/m1./s1