4-nitrooxybutyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-bis(fluoranyl)-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-11,16-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]carbonyloxy-3-methoxy-benzoate

Systemtic Name: 4-nitrooxybutyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-bis(fluoranyl)-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-11,16-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]carbonyloxy-3-methoxy-benzoate Openeye Name: 4-nitrooxybutyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]carbonyloxy-3-methoxy-benzoate CAS Name: 4-[[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxy-1-oxobutoxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-oxomethoxy]-3-methoxybenzoic acid 4-nitrooxybutyl ester IUPAC Name: 4-nitrooxybutyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate Traditional Name: 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-3-keto-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]carbonyloxy-3-methoxy-benzoic acid 4-nitrooxybutyl ester Formula: C38H44F2N2O18 MolecularWeight: 854.755366

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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(=O)OCCCCO[N+](=O)[O-])OC)OC(=O)CCCO[N+](=O)[O-])O)CC(C5=CC(=O)C=CC53C)F)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(=O)OCCCCO[N+](=O)[O-])OC)OC(=O)CCCO[N+](=O)[O-])O)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O

InChI

InChI=1S/C38H44F2N2O18/c1-35-11-10-22(43)16-25(35)26(39)17-24-23-18-29(44)38(36(23,2)19-30(45)37(24,35)40,60-32(47)7-6-14-58-42(52)53)31(46)20-56-34(49)59-27-9-8-21(15-28(27)54-3)33(48)55-12-4-5-13-57-41(50)51/h8-11,15-16,23-24,26,29-30,44-45H,4-7,12-14,17-20H2,1-3H3/t23?,24?,26-,29+,30-,35-,36-,37-,38-/m0/s1