[2-[(9R,10S,11S,13S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 5-nitrooxypentanoate

Systemtic Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 5-nitrooxypentanoate Openeye Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 5-nitrooxypentanoate CAS Name: 5-nitrooxypentanoic acid [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxy-1-oxobutoxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-nitrooxypentanoate Traditional Name: 5-nitrooxyvaleric acid [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-3-keto-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C31H41FN2O13 MolecularWeight: 668.661243

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CCCCO[N+](=O)[O-])OC(=O)CCCO[N+](=O)[O-])C)O)F)C

Isomeric SMILES

C[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)CCCCO[N+](=O)[O-])OC(=O)CCCO[N+](=O)[O-])C)O)F)C

InChI

InChI=1S/C31H41FN2O13/c1-19-15-23-22-10-9-20-16-21(35)11-12-28(20,2)30(22,32)24(36)17-29(23,3)31(19,47-27(39)8-6-14-46-34(42)43)25(37)18-44-26(38)7-4-5-13-45-33(40)41/h11-12,16,19,22-24,36H,4-10,13-15,17-18H2,1-3H3/t19-,22?,23?,24-,28-,29-,30-,31-/m0/s1