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

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(22S,23R,24R)-3.beta.-Acetoxy-22-bromo-23-hydroxy-24-methyl-5.alpha.-cholestan-6-one
SpectraBase Compound ID 2altgKZhs7b
InChI InChI=1S/C30H49BrO4/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/h16-18,20-25,27-28,34H,8-15H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
InChIKey PQEICXDUWAOGET-JMUITQFOSA-N
Mol Weight 553.6 g/mol
Molecular Formula C30H49BrO4
Exact Mass 552.281423 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GxdsSuzWuFo
Name (22S,23R,24R)-3.beta.-Acetoxy-22-bromo-23-hydroxy-24-methyl-5.alpha.-cholestan-6-one
Alternate Name(s) (3beta,5alpha,22S,23R)-22-bromo-23-hydroxy-6-oxoergostan-3-yl acetate Acetic acid[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S,3R,4R)-2-bromo-3-hydroxy-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,4R,5R)-3-bromo-4-hydroxy-5,6-dimethylheptan-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,3R,4R)-2-bromo-3-hydroxy-1,4,5-trimethyl-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,4R,5R)-3-bromanyl-5,6-dimethyl-4-oxidanyl-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,4R,5R)-3-bromo-4-hydroxy-5,6-dimethylheptan-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,4R,5R)-3-bromo-4-hydroxy-5,6-dimethylheptan-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,4R,5R)-3-bromo-4-hydroxy-5,6-dimethylheptan-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,3R,4R)-2-bromo-3-hydroxy-1,4,5-trimethyl-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,4R,5R)-3-bromanyl-5,6-dimethyl-4-oxidanyl-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 C30H49BrO4
InChI InChI=1S/C30H49BrO4/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/h16-18,20-25,27-28,34H,8-15H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
InChIKey PQEICXDUWAOGET-JMUITQFOSA-N
Molecular Weight 553.622 g/mol
SMILES O[C@@]([C@]([C@]([C@]1(CC[C@]2([C@@]3(CC([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])(Br)[H])([C@@](C(C)C)(C)[H])[H]
SPLASH splash10-0it9-0659200000-ca427a0d475b1c3ffca5
Source of Spectrum F-53-17050-9
Wiley ID 804723