[3-[(3S,5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxidanylidene-2H-furan-4-yl] 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoate

Systemtic Name: [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxidanylidene-2H-furan-4-yl] 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoate Openeye Name: [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate CAS Name: 4-[3-(trifluoromethyl)-3-diazirinyl]benzoic acid [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan-4-yl] ester IUPAC Name: [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate Traditional Name: 4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-keto-2H-furan-4-yl] ester Formula: C32H37F3N2O6 MolecularWeight: 602.64119

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=C(C(=O)OC5)OC(=O)C6=CC=C(C=C6)C7(N=N7)C(F)(F)F)O)C)O

Isomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=C(C(=O)OC5)OC(=O)C6=CC=C(C=C6)C7(N=N7)C(F)(F)F)O)C)O

InChI

InChI=1S/C32H37F3N2O6/c1-28-12-9-20(38)15-19(28)7-8-24-23(28)10-13-29(2)22(11-14-30(24,29)41)21-16-42-27(40)25(21)43-26(39)17-3-5-18(6-4-17)31(36-37-31)32(33,34)35/h3-6,19-20,22-24,38,41H,7-16H2,1-2H3/t19-,20+,22-,23+,24-,28+,29-,30+/m1/s1