For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

5β-cholanic acid-3α,7α-diol methyl ester

View entire compound with spectra: 3 NMR, 1 FTIR, 1 Raman, and 2 MS (GC)

5β-cholanic acid-3α,7α-diol methyl ester
SpectraBase Compound ID AuXDV5i8fVf
InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
InChIKey GRQROVWZGGDYSW-IFJDUOSNSA-N
Mol Weight 406.6 g/mol
Molecular Formula C25H42O4
Exact Mass 406.30831 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID GKXneM4NdES
Name Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.)-
CAS Registry Number 3057-04-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H42O4
InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
InChIKey GRQROVWZGGDYSW-IFJDUOSNSA-N
Molecular Weight 406.607 g/mol
SMILES O[C@]1(C[C@@]2([C@@]([C@]3(CC[C@]4([C@]([C@@]3([C@@](C2)(O)[H])[H])(CC[C@@]4([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H])(CC1)C)[H])[H]
SPLASH splash10-05fs-0198000000-d30e1815eac404cc157f
Source of Spectrum F-49-2492-10
Synonyms Methyl 3,7-dihydroxycholan-24-oate 4-(3,7-dihydroxy-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 4-(3,7-dihydroxy-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 5.alpha.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-, methyl ester 5.alpha.-Cholan-24-oic acid, 3.beta.,7.alpha.-dihydroxy-, methyl ester 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-, methyl ester Chenodeoxycholic acid methyl ester Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3.beta.,5.alpha.,7.alpha.)- Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3alpha,5beta,7alpha)- Methyl 3.alpha.,7.alpha.-dihydroxy-5.beta.-cholan-24-oate Methyl 3.alpha.,7.alpha.-dihydroxy-5.beta.-cholanoate Methyl 3.beta.,7.alpha.-dihydroxy-5.alpha.-cholanate Methyl 4-(3,7-dihydroxy-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-[10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Methyl allochenodeoxycholate Methyl chenodeoxycholate Methyl chenodesoxycholate Methyl-3.alpha.,7.alpha.-dihydroxy-5.alpha.-cholanoate Methyl-3.beta.,7.alpha.-dihydroxy-5.alpha.-cholanoate (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 Methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Wiley ID 1372343