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(3a,7a,12A)-Cholic acid, methyl ester

View entire compound with spectra: 16 NMR, and 4 MS (GC)

(3a,7a,12A)-Cholic acid, methyl ester
SpectraBase Compound ID Ao7hSdhZnmD
InChI InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3
InChIKey DLYVTEULDNMQAR-UHFFFAOYSA-N
Mol Weight 422.6 g/mol
Molecular Formula C25H42O5
Exact Mass 422.303224 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID gMcAs7CQYm
Name 3a,7a,12b-Trihydroxy-5b-cholanic acid, methyl ester
CAS Registry Number 71883-63-1
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C25H42O5
InChI InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3
InChIKey DLYVTEULDNMQAR-UHFFFAOYSA-N
Instrument Name Jeol FX-90
Literature Reference T. Iida, T. Tamura, T. Matsumoto, Org. Magn. Resonance 21, 305 (1983).
NMR Standard CDCl3
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3