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3α,7α-dihydroxy-5β-cholan-24-oic acid, methyl ester, 7-acetate

View entire compound with spectra: 2 NMR, and 1 FTIR

3α,7α-dihydroxy-5β-cholan-24-oic acid, methyl ester, 7-acetate
SpectraBase Compound ID ISSrWtfTs38
InChI InChI=1S/C27H44O5/c1-16(6-9-24(30)31-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(29)14-18(26)15-23(25)32-17(2)28/h16,18-23,25,29H,6-15H2,1-5H3/t16-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
InChIKey PMJBQFRZSVOFFB-OSFGXRAKSA-N
Mol Weight 448.6 g/mol
Molecular Formula C27H44O5
Exact Mass 448.318875 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID 6ryW3kLkGFJ
Name 3α,7α-dihydroxy-5β-cholan-24-oic acid, methyl ester, 7-acetate
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Catalog Number S35259
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H44O5
InChI InChI=1S/C27H44O5/c1-16(6-9-24(30)31-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(29)14-18(26)15-23(25)32-17(2)28/h16,18-23,25,29H,6-15H2,1-5H3/t16-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
InChIKey PMJBQFRZSVOFFB-OSFGXRAKSA-N
Molecular Weight 448.644012
Synonyms 5B-CHOLAN-24-OIC ACID, 3A,7A-DI- HYDROXY-, METHYL ESTER, 7-ACETATE CHENODEOXYCHOLIC ACID, METHYL ESTER, 7-ACETATE CHENODEOXYCHOLIC ACID, METHYL ESTER, 7-ACETATE
Technique KBr WAFER