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(22S,24R)-3.beta.-Acetoxy-22-bromo-24-methyl-5.alpha.-cholestan-6,23-dione

View entire compound with spectra: 1 MS (GC)

(22S,24R)-3.beta.-Acetoxy-22-bromo-24-methyl-5.alpha.-cholestan-6,23-dione
SpectraBase Compound ID C89JrTBpG5m
InChI InChI=1S/C30H47BrO4/c1-16(2)17(3)28(34)27(31)18(4)22-8-9-23-21-15-26(33)25-14-20(35-19(5)32)10-12-30(25,7)24(21)11-13-29(22,23)6/h16-18,20-25,27H,8-15H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+,29-,30-/m1/s1
InChIKey ZGKSZWOHCWJVKS-PQTKDCJISA-N
Mol Weight 551.6 g/mol
Molecular Formula C30H47BrO4
Exact Mass 550.265773 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4cosCUGwahV
Name (22S,24R)-3.beta.-Acetoxy-22-bromo-24-methyl-5.alpha.-cholestan-6,23-dione
Alternate Name(s) (3beta,5alpha,22S)-22-bromo-6,23-dioxoergostan-3-yl acetate Acetic acid[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S,4R)-2-bromo-3-keto-1,4,5-trimethyl-hexyl]-6-keto-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester Acetic acid[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-bromo-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S,4R)-2-bromo-1,4,5-trimethyl-3-oxo-hexyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-bromanyl-5,6-dimethyl-4-oxidanylidene-heptan-2-yl]-10,13-dimethyl-6-oxidanylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanoate [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-bromo-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate Acetic acid [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-bromo-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-bromo-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S,4R)-2-bromo-1,4,5-trimethyl-3-oxo-hexyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-bromanyl-5,6-dimethyl-4-oxidanylidene-heptan-2-yl]-10,13-dimethyl-6-oxidanylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
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Formula C30H47BrO4
InChI InChI=1S/C30H47BrO4/c1-16(2)17(3)28(34)27(31)18(4)22-8-9-23-21-15-26(33)25-14-20(35-19(5)32)10-12-30(25,7)24(21)11-13-29(22,23)6/h16-18,20-25,27H,8-15H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+,29-,30-/m1/s1
InChIKey ZGKSZWOHCWJVKS-PQTKDCJISA-N
Molecular Weight 551.606 g/mol
SMILES [C@@]12([C@]([C@@]3(CC(=O)[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]1([C@@]([C@@](C([C@@](C(C)C)(C)[H])=O)(Br)[H])(C)[H])[H])[H])C
SPLASH splash10-006t-9021100000-a26fe9df02b4a6856e5a
Source of Spectrum F-53-17050-16
Wiley ID 804720