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METHYL-12-BENZYLOXY-3,7-DIHYDROXYCHOLANOATE
SpectraBase Compound ID FFU76zP7C7l
InChI InChI=1S/C32H48O5/c1-20(10-13-29(35)36-4)24-11-12-25-30-26(31(2)15-14-23(33)16-22(31)17-27(30)34)18-28(32(24,25)3)37-19-21-8-6-5-7-9-21/h5-9,20,22-28,30,33-34H,10-19H2,1-4H3/t20?,22-,23-,24+,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey TVVLPNBGZQFEGS-KXAPBCCNSA-N
Mol Weight 512.7 g/mol
Molecular Formula C32H48O5
Exact Mass 512.350175 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7TGrTNXhqAL
Name METHYL-12-BENZYLOXY-3,7-DIHYDROXYCHOLANOATE
Compound Number 6
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C32H48O5
InChI InChI=1S/C32H48O5/c1-20(10-13-29(35)36-4)24-11-12-25-30-26(31(2)15-14-23(33)16-22(31)17-27(30)34)18-28(32(24,25)3)37-19-21-8-6-5-7-9-21/h5-9,20,22-28,30,33-34H,10-19H2,1-4H3/t20?,22-,23-,24+,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey TVVLPNBGZQFEGS-KXAPBCCNSA-N
Literature Reference Author P.A.BRADY,J.K.M.SANDERS
Literature Reference Citation J.CHEM.SOC.PERKIN-1,3237(1997)
Literature Reference DOI 10.1039/a703390g
Molecular Weight 512.730 g/mol
Solvent CDCl3
Source File Reference UWCP12124