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3.beta.-Acetoxy-7-keto-5.alpha.-cholestan-25-ol

View entire compound with spectra: 1 MS (GC)

3.beta.-Acetoxy-7-keto-5.alpha.-cholestan-25-ol
SpectraBase Compound ID 3akI6IzIaMe
InChI InChI=1S/C29H48O4/c1-18(8-7-13-27(3,4)32)22-9-10-23-26-24(12-15-29(22,23)6)28(5)14-11-21(33-19(2)30)16-20(28)17-25(26)31/h18,20-24,26,32H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,26+,28+,29-/m1/s1
InChIKey PDMIRYVMIDUPIS-CDZFWRCTSA-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 DNVWC01yvQD
Name 3.beta.-Acetoxy-7-keto-5.alpha.-cholestan-25-ol
Alternate Name(s) (3beta,5alpha)-25-hydroxy-7-oxocholestan-3-yl acetate Acetic acid[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester Acetic acid[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester [(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-7-oxidanylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanoate [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate Acetic acid [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-7-oxidanylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
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Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-18(8-7-13-27(3,4)32)22-9-10-23-26-24(12-15-29(22,23)6)28(5)14-11-21(33-19(2)30)16-20(28)17-25(26)31/h18,20-24,26,32H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,26+,28+,29-/m1/s1
InChIKey PDMIRYVMIDUPIS-CDZFWRCTSA-N
Molecular Weight 460.699 g/mol
SMILES OC(CCC[C@]([C@]1(CC[C@]2([C@@]3(C(C[C@]4(C[C@](CC[C@@]4([C@]3(CC[C@]12C)[H])C)(OC(=O)C)[H])[H])=O)[H])[H])[H])(C)[H])(C)C
SPLASH splash10-053f-0079800000-86c530c9238802071b03
Source of Spectrum K1-0-3703-33
Wiley ID 1589253