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3-BETA-ACETOXY-5-HYDROXY-5-ALPHA-CHOLESTAN-6-ONE

View entire compound with spectra: 2 NMR, and 2 MS (GC)

3-BETA-ACETOXY-5-HYDROXY-5-ALPHA-CHOLESTAN-6-ONE
SpectraBase Compound ID BHO48W7JHVa
InChI InChI=1S/C29H48O4/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/h18-19,21-25,32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
InChIKey QEDZDAWIPDLZAN-FNUGKIMXSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9dgyAk2aexU
Name 5.alpha.-Cholestan-6-one, 3.beta.,5-dihydroxy-, 3-acetate
CAS Registry Number 1258-38-4
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H48O4
InChI InChI=1S/C29H48O4/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/h18-19,21-25,32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
InChIKey QEDZDAWIPDLZAN-FNUGKIMXSA-N
Molecular Weight 460.699 g/mol
SMILES O[C@@]12[C@@]([C@]3(CC[C@]4([C@]([C@@]3(CC2=O)[H])(CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])(CC[C@@](C1)(OC(=O)C)[H])C
SPLASH splash10-0udi-0000900000-af5819a6ab263f28c0fb
Source of Spectrum I-65-2209-10
Synonyms 3.beta.-Acetoxy-5.alpha.-hydroxycholestan-6-one (3beta,5alpha)-5-hydroxy-6-oxocholestan-3-yl acetate 3.beta.-acetoxy-5-hydroxy-5.alpha.-cholestan-6-one 3.beta.-acetoxycholestan-5.alpha.-ol-6-one Cholestan-6-one, 3-(acetyloxy)-5-hydroxy-, (3.beta.,5.alpha.)- acetic acid[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-6-keto-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester acetic acid[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester [(3S,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxidanyl-6-oxidanylidene-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoate [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate [(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate acetic acid [(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxidanyl-6-oxidanylidene-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate
Wiley ID 1390625