[(9R,10S,11S,13S,16R,17S)-9-fluoranyl-10,13-dimethyl-11,16-bis(oxidanyl)-17-(2-oxidanylethanoyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate

Systemtic Name: [(9R,10S,11S,13S,16R,17S)-9-fluoranyl-10,13-dimethyl-11,16-bis(oxidanyl)-17-(2-oxidanylethanoyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate Openeye Name: [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate CAS Name: 6-nitrooxyhexanoic acid [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate Traditional Name: 6-nitrooxyhexanoic acid [(9R,10S,11S,13S,16R,17S)-9-fluoro-17-glycoloyl-11,16-dihydroxy-3-keto-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C27H36FNO10 MolecularWeight: 553.573843

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3(C(C1CC(C2(C(=O)CO)OC(=O)CCCCCO[N+](=O)[O-])O)CCC4=CC(=O)C=CC43C)F)O

Isomeric SMILES

C[C@]12C[C@@H]([C@]3(C(C1C[C@H]([C@@]2(C(=O)CO)OC(=O)CCCCCO[N+](=O)[O-])O)CCC4=CC(=O)C=C[C@@]43C)F)O

InChI

InChI=1S/C27H36FNO10/c1-24-10-9-17(31)12-16(24)7-8-18-19-13-20(32)27(22(34)15-30,25(19,2)14-21(33)26(18,24)28)39-23(35)6-4-3-5-11-38-29(36)37/h9-10,12,18-21,30,32-33H,3-8,11,13-15H2,1-2H3/t18?,19?,20-,21+,24+,25+,26+,27+/m1/s1