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3α-hydroxy-12-oxo-5β-cholan-24-oic acid, methyl ester

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3α-hydroxy-12-oxo-5β-cholan-24-oic acid, methyl ester
SpectraBase Compound ID 6HmMSnKHJXq
InChI InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1
InChIKey BNXKKGNFJUFIND-BXVWHTCBSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2XRIRGFFhAn
Name METHYL-3-ALPHA-HYDROXY-12-OXO-5-BETA-CHOLAN-24-OATE
Compound Number 4
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1
InChIKey BNXKKGNFJUFIND-BXVWHTCBSA-N
Literature Reference Author K.LAPPALAINEN,E.KOLEHMAINEN,M.KAARTINEN,R.KAUPPINEN,R.SEPPAE LAE,V.VATANEN
Literature Reference Citation MAGN.RES.CHEM.,32,786(1994)
Literature Reference DOI 10.1002/mrc.1260321213
Molecular Weight 404.590 g/mol
Solvent CDCl3
Source File Reference UWGE152