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

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(3R,5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R,4R,5S)-6-methyl-3,4-bis(oxidanyl)-5-(trifluoromethyl)heptan-2-yl]-3-oxidanyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SpectraBase Compound ID 6AJAW50kbIg
InChI InChI=1S/C28H45F3O4/c1-14(2)23(28(29,30)31)25(35)24(34)15(3)18-6-7-19-17-13-22(33)21-12-16(32)8-10-27(21,5)20(17)9-11-26(18,19)4/h14-21,23-25,32,34-35H,6-13H2,1-5H3/t15-,16+,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+/m0/s1
InChIKey RWIRAQWAAUXOIP-VLOQJLEISA-N
Mol Weight 502.7 g/mol
Molecular Formula C28H45F3O4
Exact Mass 502.326994 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID G5v9JiFroiA
Name (3R,5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R,4R,5S)-6-methyl-3,4-bis(oxidanyl)-5-(trifluoromethyl)heptan-2-yl]-3-oxidanyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H45F3O4
InChI InChI=1S/C28H45F3O4/c1-14(2)23(28(29,30)31)25(35)24(34)15(3)18-6-7-19-17-13-22(33)21-12-16(32)8-10-27(21,5)20(17)9-11-26(18,19)4/h14-21,23-25,32,34-35H,6-13H2,1-5H3/t15-,16+,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+/m0/s1
InChIKey RWIRAQWAAUXOIP-VLOQJLEISA-N
Molecular Weight 502.659 g/mol
SMILES O[C@@]([C@@]([C@]([C@]1(CC[C@]2([C@@]3(CC([C@]4(C[C@@](CC[C@@]4([C@]3(CC[C@]12C)[H])C)(O)[H])[H])=O)[H])[H])[H])(C)[H])(O)[H])([C@](C(C)C)(C(F)(F)F)[H])[H]
SPLASH splash10-000i-0000910000-730ab242c43f8827465e
Source of Spectrum J-65-6236-2
Synonyms (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R,3R,4S)-2,3-dihydroxy-1,5-dimethyl-4-(trifluoromethyl)hexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-6-methyl-5-(trifluoromethyl)heptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Wiley ID 1533193