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Cholestan-3-ol, fluoroacetate, (3.beta.,5.alpha.)-

View entire compound with spectra: 1 MS (GC)

Cholestan-3-ol, fluoroacetate, (3.beta.,5.alpha.)-
SpectraBase Compound ID BYG7mnuqtfw
InChI InChI=1S/C29H49FO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey PRHHGCINKSECLG-DVNBGNEZSA-N
Mol Weight 448.7 g/mol
Molecular Formula C29H49FO2
Exact Mass 448.371659 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3kfjkH6Oy5I
Name Cholestan-3-ol, fluoroacetate, (3.beta.,5.alpha.)-
CAS Registry Number 97509-94-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H49FO2
InChI InChI=1S/C29H49FO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey PRHHGCINKSECLG-DVNBGNEZSA-N
Molecular Weight 448.707 g/mol
SMILES [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)CF)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH splash10-00kg-2290200000-af9e4f0f5a1df9b4f184
Source of Spectrum F-45-6475-3
Synonyms (3beta,5alpha)-cholestan-3-yl fluoroacetate 2-Fluoroacetic 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-Fluoroacetic 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 fluoroacetate [(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-fluoranylethanoate [(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-fluoroacetate [(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-fluoroacetate 2-Fluoroacetic 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-fluoroacetate [(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-fluoroacetate [(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-fluoranylethanoate
Wiley ID 1387347