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5-ALPHA-CHOLESTAN-3-BETA-5,6-BETA-TRIOL-3-ACETATE

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

5-ALPHA-CHOLESTAN-3-BETA-5,6-BETA-TRIOL-3-ACETATE
SpectraBase Compound ID 8lYEMg2z3my
InChI InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31)29(32)17-21(33-20(4)30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey VOKRVQWGBJYQCH-BSMCXZHXSA-N
Mol Weight 462.7 g/mol
Molecular Formula C29H50O4
Exact Mass 462.37091 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HoqnOunlgbt
Name 5.alpha.-Cholestane-3.beta.,5,6.beta.-triol, 3-acetate
CAS Registry Number 1857-99-4
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H50O4
InChI InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31)29(32)17-21(33-20(4)30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey VOKRVQWGBJYQCH-BSMCXZHXSA-N
Molecular Weight 462.715 g/mol
SMILES O[C@@]1(C[C@@]2([C@@]([C@@]3([C@@]1(C[C@](CC3)(OC(=O)C)[H])O)C)(CC[C@@]1([C@](CC[C@@]21[H])([C@@](CCCC(C)C)(C)[H])[H])C)[H])[H])[H]
SPLASH splash10-001i-0009200000-298f2aa9dbeac26ab7c3
Source of Spectrum I-65-2209-7
Synonyms Cholestane-3,5,6-triol, 3-acetate, (3.beta.,5.alpha.,6.beta.)- (3beta,5alpha,6beta)-5,6-dihydroxycholestan-3-yl acetate 3.beta.-acetoxycholestane-5.alpha.,6.beta.-diol 5,6.alpha.-cholestane-3.beta.,5,6.beta.-triol-3-acetate acetic acid[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester acetic acid[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester Cholestane-3.beta.,5.alpha.,6.beta.-triol 3.beta.-acetate [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5,6-bis(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanoate [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate acetic acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5,6-bis(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
Wiley ID 1391179