[(9R,10S,11S,13S,16R,17S)-9-fluoranyl-17-[2-[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxidanylidene-prop-1-enyl]phenoxy]carbonyloxyethanoyl]-10,13-dimethyl-11,16-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

Systemtic Name: [(9R,10S,11S,13S,16R,17S)-9-fluoranyl-17-[2-[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxidanylidene-prop-1-enyl]phenoxy]carbonyloxyethanoyl]-10,13-dimethyl-11,16-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate Openeye Name: [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-[2-[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxo-prop-1-enyl]phenoxy]carbonyloxyacetyl]-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate CAS Name: 4-nitrooxybutanoic acid [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-[2-[[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenoxy]-oxomethoxy]-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-[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenoxy]carbonyloxyacetyl]-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate Traditional Name: 4-nitrooxybutyric acid [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-3-keto-17-[2-[4-[(E)-3-keto-3-(4-nitrooxybutoxy)prop-1-enyl]-2-methoxy-phenoxy]carbonyloxyacetyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C40H47FN2O18 MolecularWeight: 862.802183

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3(C(C1CC(C2(C(=O)COC(=O)OC4=C(C=C(C=C4)C=CC(=O)OCCCCO[N+](=O)[O-])OC)OC(=O)CCCO[N+](=O)[O-])O)CCC5=CC(=O)C=CC53C)F)O

Isomeric SMILES

C[C@]12C[C@@H]([C@]3(C(C1C[C@H]([C@@]2(C(=O)COC(=O)OC4=C(C=C(C=C4)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC)OC(=O)CCCO[N+](=O)[O-])O)CCC5=CC(=O)C=C[C@@]53C)F)O

InChI

InChI=1S/C40H47FN2O18/c1-37-15-14-26(44)20-25(37)10-11-27-28-21-31(45)40(38(28,2)22-32(46)39(27,37)41,61-35(49)7-6-18-59-43(53)54)33(47)23-57-36(50)60-29-12-8-24(19-30(29)55-3)9-13-34(48)56-16-4-5-17-58-42(51)52/h8-9,12-15,19-20,27-28,31-32,45-46H,4-7,10-11,16-18,21-23H2,1-3H3/b13-9+/t27?,28?,31-,32+,37+,38+,39+,40+/m1/s1