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3.beta.-Acetoxycholest-4-en-6-one

View entire compound with spectra: 1 MS (GC)

3.beta.-Acetoxycholest-4-en-6-one
SpectraBase Compound ID 44NBitTKXcg
InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-19,21-25H,7-15,17H2,1-6H3/t19-,21+,22+,23-,24+,25+,28-,29-/m1/s1
InChIKey HTZDJVPKUOXQMG-XGRWYXQASA-N
Mol Weight 442.7 g/mol
Molecular Formula C29H46O3
Exact Mass 442.344695 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID K0cVRojO9lq
Name 3.beta.-Acetoxycholest-4-en-6-one
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H46O3
InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-19,21-25H,7-15,17H2,1-6H3/t19-,21+,22+,23-,24+,25+,28-,29-/m1/s1
InChIKey HTZDJVPKUOXQMG-XGRWYXQASA-N
Molecular Weight 442.684 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])=O)C)(OC(=O)C)[H]
SPLASH splash10-0udi-0000900000-ef555df5e06bd77cbc7d
Source of Spectrum F2-44-2615-6
Synonyms (3beta)-6-oxocholest-4-en-3-yl acetate acetic acid[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]ester acetic acid[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6-keto-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]ester [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxidanylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]ethanoate [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxidanylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
Wiley ID 1639303