[(9R,10S,11S,13S,16R,17S)-9-fluoranyl-10,13-dimethyl-17-[2-(4-nitrooxybutanoyloxy)ethanoyl]-11,16-bis(oxidanyl)-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-17-[2-(4-nitrooxybutanoyloxy)ethanoyl]-11,16-bis(oxidanyl)-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-10,13-dimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-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-10,13-dimethyl-17-[2-(4-nitrooxy-1-oxobutoxy)-1-oxoethyl]-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-10,13-dimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-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-11,16-dihydroxy-3-keto-10,13-dimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C31H41FN2O14 MolecularWeight: 684.660643

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3(C(C1CC(C2(C(=O)COC(=O)CCCO[N+](=O)[O-])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)COC(=O)CCCO[N+](=O)[O-])OC(=O)CCCCCO[N+](=O)[O-])O)CCC4=CC(=O)C=C[C@@]43C)F)O

InChI

InChI=1S/C31H41FN2O14/c1-28-12-11-20(35)15-19(28)9-10-21-22-16-23(36)31(29(22,2)17-24(37)30(21,28)32,48-27(40)7-4-3-5-13-46-33(41)42)25(38)18-45-26(39)8-6-14-47-34(43)44/h11-12,15,21-24,36-37H,3-10,13-14,16-18H2,1-2H3/t21?,22?,23-,24+,28+,29+,30+,31+/m1/s1