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(25R)-26-(Hydroxy)cholest-4,6-dien-3-one 26-acetate

View entire compound with spectra: 1 MS (GC)

(25R)-26-(Hydroxy)cholest-4,6-dien-3-one 26-acetate
SpectraBase Compound ID F3B3NxN0iQg
InChI InChI=1S/C29H44O3/c1-19(18-32-21(3)30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9-10,17,19-20,24-27H,6-8,11-16,18H2,1-5H3/t19-,20-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey PTAWLQHDHSGWBE-IKBFPWGHSA-N
Mol Weight 440.7 g/mol
Molecular Formula C29H44O3
Exact Mass 440.329045 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J9dIGqU2ggu
Name (25R)-26-(Hydroxy)cholest-4,6-dien-3-one 26-acetate
Alternate Name(s) (25R)-3-oxocholesta-4,6-dien-27-yl acetate Acetic acid[(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl]ester Acetic acid[(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-3-keto-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl]ester [(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl]ethanoate [(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl]acetate Acetic acid [(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] ester [(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate [(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl] acetate [(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl] ethanoate
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Formula C29H44O3
InChI InChI=1S/C29H44O3/c1-19(18-32-21(3)30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9-10,17,19-20,24-27H,6-8,11-16,18H2,1-5H3/t19-,20-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey PTAWLQHDHSGWBE-IKBFPWGHSA-N
Molecular Weight 440.668 g/mol
SMILES [C@@]12(C(C=C[C@]3([C@]4([C@]([C@@]([C@@](CCC[C@](COC(=O)C)(C)[H])(C)[H])(CC4)[H])(C)CC[C@]13[H])[H])[H])=CC(CC2)=O)C
SPLASH splash10-0006-0000900000-e30a97c270ccebd350da
Source of Spectrum F-53-8134-10
Wiley ID 802462