[(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-azanyl-3-(4-nitrooxybutoxy)-3-oxidanylidene-propyl]phenoxy]carbonyloxyethanoyl]-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

Systemtic Name: [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-azanyl-3-(4-nitrooxybutoxy)-3-oxidanylidene-propyl]phenoxy]carbonyloxyethanoyl]-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate Openeye Name: [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxo-propyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-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,16S,17R)-17-[2-[[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]-oxomethoxy]-1-oxoethyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-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,16S,17R)-17-[2-[4-[(2S)-2-amino-3-keto-3-(4-nitrooxybutoxy)propyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C40H50FN3O16 MolecularWeight: 847.833903

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)OC5=CC=C(C=C5)CC(C(=O)OCCCCO[N+](=O)[O-])N)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)OC5=CC=C(C=C5)C[C@@H](C(=O)OCCCCO[N+](=O)[O-])N)OC(=O)CCCO[N+](=O)[O-])C)O)F)C

InChI

InChI=1S/C40H50FN3O16/c1-24-19-30-29-13-10-26-21-27(45)14-15-37(26,2)39(29,41)32(46)22-38(30,3)40(24,60-34(48)7-6-18-58-44(53)54)33(47)23-56-36(50)59-28-11-8-25(9-12-28)20-31(42)35(49)55-16-4-5-17-57-43(51)52/h8-9,11-12,14-15,21,24,29-32,46H,4-7,10,13,16-20,22-23,42H2,1-3H3/t24-,29?,30?,31-,32-,37-,38-,39-,40-/m0/s1