azane; 5-[1-(3-carboxy-5-fluoranyl-4-oxidanyl-phenyl)-4-[(3S,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]but-1-enyl]-3-fluoranyl-2-oxidanyl-benzoic acid

Systemtic Name: azane; 5-[1-(3-carboxy-5-fluoranyl-4-oxidanyl-phenyl)-4-[(3S,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]but-1-enyl]-3-fluoranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-fluoro-4-hydroxy-phenyl)-4-[(3S,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]but-1-enyl]-3-fluoro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[1-(3-carboxy-5-fluoro-4-hydroxyphenyl)-4-[(3S,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]but-1-enyl]-3-fluoro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-fluoro-4-hydroxyphenyl)-4-[(3S,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]but-1-enyl]-3-fluoro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[1-(3-carboxy-5-fluoro-4-hydroxy-phenyl)-4-[(3S,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]but-1-enyl]-3-fluoro-2-hydroxy-benzoic acid Formula: C45H63F2NO6 MolecularWeight: 751.981626

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)F)O)C(=O)O)C6=CC(=C(C(=C6)F)O)C(=O)O)C)C.N

InChI

InChI=1S/C45H60F2O6.H3N/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29;/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53);1H3/t26-,27+,30?,32?,35?,36?,37?,44+,45-;/m1./s1