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

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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

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EAVSaMTxB60
Name 3α,7α-dihydroxy-5β-cholan-24-oic acid, methyl ester, 7-acetate
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Comments Some carbon atoms are unassigned
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 448.65
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms CHENODEOXYCHOLIC ACID, METHYL ESTER, 7-ACETATE 5B-CHOLAN-24-OIC ACID, 3A,7A-DIHYDROXY-, METHYL ESTER, 7-ACETATE