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5.alpha.-Cholestan-3.beta.-ol, heptafluorobutyrate

View entire compound with spectra: 1 MS (GC)

5.alpha.-Cholestan-3.beta.-ol, heptafluorobutyrate
SpectraBase Compound ID 1Id88iueBkt
InChI InChI=1S/C31H47F7O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-27(20,4)25(22)14-16-28(23,24)5)40-26(39)29(32,33)30(34,35)31(36,37)38/h18-25H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey SJEHVUAZHOBKKG-AYPRRHFASA-N
Mol Weight 584.7 g/mol
Molecular Formula C31H47F7O2
Exact Mass 584.346428 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FkraoIeryvh
Name 5.alpha.-Cholestan-3.beta.-ol, heptafluorobutyrate
CAS Registry Number 25873-66-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H47F7O2
InChI InChI=1S/C31H47F7O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-27(20,4)25(22)14-16-28(23,24)5)40-26(39)29(32,33)30(34,35)31(36,37)38/h18-25H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey SJEHVUAZHOBKKG-AYPRRHFASA-N
Molecular Weight 584.704 g/mol
SMILES C(C(C(O[C@@]1(C[C@@]2(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])[H])=O)(F)F)(C(F)(F)F)(F)F
SPLASH splash10-003r-9010850000-fc22523256adec67fe2c
Source of Spectrum F-45-6473-1
Synonyms Butyric acid, heptafluoro-, 5.alpha.-cholestan-3.beta.-yl ester Cholestan-3-ol, heptafluorobutanoate, (3.beta.,5.alpha.)- (3beta,5alpha)-cholestan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate 2,2,3,3,4,4,4-heptafluorobutanoic acid[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester 2,2,3,3,4,4,4-heptafluorobutyric acid[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester Cholestanyl heptafluorobutanoate [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]2,2,3,3,4,4,4-heptafluorobutanoate [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]2,2,3,3,4,4,4-heptakis(fluoranyl)butanoate [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]2,2,3,3,4,4,4-heptafluorobutanoate 2,2,3,3,4,4,4-heptafluorobutanoic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptakis(fluoranyl)butanoate
Wiley ID 1408847