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Lithocholic acid, methyl ester acetate

View entire compound with spectra: 10 NMR, and 3 MS (GC)

Lithocholic acid, methyl ester acetate
SpectraBase Compound ID G0WVlMrb2IZ
InChI InChI=1S/C27H44O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17,19-24H,6-16H2,1-5H3
InChIKey DVIUCIPCTDVQAP-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9qjnR429tZd
Name Cholan-24-oic acid, 3-(acetyloxy)-, methyl ester, (3.alpha.)-
CAS Registry Number 3253-69-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17,19-24H,6-16H2,1-5H3
InChIKey DVIUCIPCTDVQAP-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES CC12C(C3C(C4(C)C(CC(OC(C)=O)CC4)CC3)CC1)CCC2C(CCC(OC)=O)C
SPLASH splash10-06di-0094000000-2228302b34d6dcdeb52f
Source of Spectrum J-51-404-18
Synonyms Cholan-24-oic acid, 3-(acetyloxy)-, methyl ester, (3.alpha.,5.beta.)- Methyl 3-(acetyloxy)cholan-24-oate 3.alpha.-Acetoxy-5.beta.-cholanic acid methyl ester 4-(3-acetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid methyl ester 4-(3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-, methyl ester, acetate 5.beta.-Cholanic acid, 3.alpha.-hydroxy-, methyl ester, acetate Acetyllithocholic acid, methyl ester Methyl 3-O-acetyl-isolithocholate Methyl 3-O-acetyllithocholate Methyl 3.alpha.-acetoxylithocholate Methyl 4-(3-acetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate Methyl 4-(3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate Methyl acetyl-isolithocholate Methyl lithocholate acetate
Wiley ID 1382450