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(3.beta.,5.alpha.)-3-Hydroxycholestan-7-one Methanesulfonate

View entire compound with spectra: 1 MS (GC)

(3.beta.,5.alpha.)-3-Hydroxycholestan-7-one Methanesulfonate
SpectraBase Compound ID 6F78nMURrgk
InChI InChI=1S/C28H48O4S/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(32-33(6,30)31)16-20(27)17-25(26)29/h18-24,26H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26+,27+,28-/m1/s1
InChIKey KIRGYZNBXROMAF-LOPWXWOVSA-N
Mol Weight 480.7 g/mol
Molecular Formula C28H48O4S
Exact Mass 480.327331 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID I5CUroawZgB
Name (3.beta.,5.alpha.)-3-Hydroxycholestan-7-one Methanesulfonate
Alternate Name(s) (3beta,5alpha)-7-oxocholestan-3-yl methanesulfonate Methanesulfonic acid[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ester Methanesulfonic acid[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-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 [(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxidanylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methanesulfonate [(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methanesulfonate [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methanesulfonate Methanesulfonic acid [(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate [(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate [(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxidanylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
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Formula C28H48O4S
InChI InChI=1S/C28H48O4S/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(32-33(6,30)31)16-20(27)17-25(26)29/h18-24,26H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26+,27+,28-/m1/s1
InChIKey KIRGYZNBXROMAF-LOPWXWOVSA-N
Molecular Weight 480.748 g/mol
SMILES [C@@]12([C@]([C@@]3(C(C[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OS(=O)(=O)C)(C4)[H])C)[H])=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH splash10-0a4i-0019100000-21d131dc7e204bbc5ea4
Source of Spectrum J-61-863-0
Wiley ID 1395254