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3.beta.-Acetoxy-6,6-difluoro-5.alpha.-cholestane

View entire compound with spectra: 1 MS (GC)

3.beta.-Acetoxy-6,6-difluoro-5.alpha.-cholestane
SpectraBase Compound ID 2YSTx3cgnFn
InChI InChI=1S/C29H48F2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-29(30,31)26-16-21(33-20(4)32)12-14-28(26,6)25(22)13-15-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKey GJWXGSHNAPWQTE-MTITXHKXSA-N
Mol Weight 466.7 g/mol
Molecular Formula C29H48F2O2
Exact Mass 466.362237 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B1et9dOsF45
Name 3.beta.-Acetoxy-6,6-difluoro-5.alpha.-cholestane
Alternate Name(s) (3beta,5alpha)-6,6-difluorocholestan-3-yl acetate Acetic acid[(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester Acetic acid[(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester [(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate [(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-bis(fluoranyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanoate [(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate Acetic acid [(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester [(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-bis(fluoranyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
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Formula C29H48F2O2
InChI InChI=1S/C29H48F2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-29(30,31)26-16-21(33-20(4)32)12-14-28(26,6)25(22)13-15-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKey GJWXGSHNAPWQTE-MTITXHKXSA-N
Molecular Weight 466.698 g/mol
SMILES [C@]1(CC[C@]2([C@](C1)(C(C[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])(F)F)[H])C)(OC(=O)C)[H]
SPLASH splash10-0udi-0096500000-1851f88fc52bfd9bbca0
Source of Spectrum K1-0-3705-41
Wiley ID 1589245