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Cholest-5-en-3-ol (3.beta.)-, heptafluorobutanoate

View entire compound with spectra: 1 MS (GC)

Cholest-5-en-3-ol (3.beta.)-, heptafluorobutanoate
SpectraBase Compound ID L0jpfxhR6T9
InChI InChI=1S/C31H45F7O2/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21?,22?,23-,24?,25?,27+,28-/m1/s1
InChIKey UGFHVHIEZCURFA-AWEQCRHCSA-N
Mol Weight 582.7 g/mol
Molecular Formula C31H45F7O2
Exact Mass 582.330778 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Iuhg9CzXNe7
Name Cholest-5-en-3-ol (3.beta.)-, heptafluorobutanoate
Alternate Name(s) Butyric acid, heptafluoro-, cholesteryl ester Cholest-5-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate Cholesterol, heptafluorobutyrate Cholesteryl heptafluorobutyrate 2,2,3,3,4,4,4-heptafluorobutanoic acid [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate [(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptakis(fluoranyl)butanoate
CAS Registry Number 18003-78-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H45F7O2
InChI InChI=1S/C31H45F7O2/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21?,22?,23-,24?,25?,27+,28-/m1/s1
InChIKey UGFHVHIEZCURFA-AWEQCRHCSA-N
Molecular Weight 582.688 g/mol
SMILES C(C(C(OC1CC2=CCC3C4CC[C@@]([C@]4(CCC3[C@]2(CC1)C)C)([C@@](CCCC(C)C)(C)[H])[H])=O)(F)F)(C(F)(F)F)(F)F
SPLASH splash10-014i-0009120000-c2af5db53052793be33d
Source of Spectrum JC-90-380-1
Wiley ID 1408649