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(3a,5B)-Lithocholic acid, methyl ester

View entire compound with spectra: 20 NMR, and 8 MS (GC)

(3a,5B)-Lithocholic acid, methyl ester
SpectraBase Compound ID 2bg65cdy1AN
InChI InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3
InChIKey YXZVCZUDUJEPPK-UHFFFAOYSA-N
Mol Weight 390.6 g/mol
Molecular Formula C25H42O3
Exact Mass 390.313395 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4wBArcM9TFC
Name (3a,5B)-Lithocholic acid, methyl ester
CAS Registry Number 1249-75-8
Comments D.LEIBFRI
Copyright Copyright © 2002-2025 Wiley-VCH GmbH. All Rights Reserved.
Formula C25H42O3
InChI InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3
InChIKey YXZVCZUDUJEPPK-UHFFFAOYSA-N
Literature Reference J.W. Blunt, J.B. Stothers, Org. Magn. Resonance 9, 439 (1977).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CH2Cl2