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

Systemtic Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 3-(nitrooxymethyl)benzoate Openeye Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3-(nitrooxymethyl)benzoate CAS Name: 3-(nitrooxymethyl)benzoic acid [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(1-oxopentoxy)-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-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate Traditional Name: 3-(nitrooxymethyl)benzoic acid [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-3-keto-10,13,16-trimethyl-17-valeryloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C35H42FNO10 MolecularWeight: 655.707083

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)COC(=O)C5=CC(=CC=C5)CO[N+](=O)[O-]

Isomeric SMILES

CCCCC(=O)O[C@@]1([C@H](CC2[C@@]1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC(=O)C5=CC(=CC=C5)CO[N+](=O)[O-]

InChI

InChI=1S/C35H42FNO10/c1-5-6-10-30(41)47-35(29(40)20-45-31(42)23-9-7-8-22(16-23)19-46-37(43)44)21(2)15-27-26-12-11-24-17-25(38)13-14-32(24,3)34(26,36)28(39)18-33(27,35)4/h7-9,13-14,16-17,21,26-28,39H,5-6,10-12,15,18-20H2,1-4H3/t21-,26?,27?,28-,32-,33-,34-,35-/m0/s1