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3α,7α-Dihydroxy-5β-cholan-24-oic acid, methyl ester, diacetate

View entire compound with spectra: 3 NMR, and 3 FTIR

3α,7α-Dihydroxy-5β-cholan-24-oic acid, methyl ester, diacetate
SpectraBase Compound ID 4PQ0gibo3Oq
InChI InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
InChIKey ZKHVKSAMEUAGEN-JSWGAMEVSA-N
Mol Weight 490.7 g/mol
Molecular Formula C29H46O6
Exact Mass 490.329439 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID D6ZLrBe1AdO
Name 3α,7α-dihydroxy-5β-cholan-24-oic acid, methyl ester, diacetate
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 C29H46O6
InChI InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
InChIKey ZKHVKSAMEUAGEN-JSWGAMEVSA-N
Molecular Weight 490.69
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms CHENODEOXYCHOLIC ACID, METHYL ESTER, DIACETATE 5B-CHOLAN-24-OIC ACID, 3A,7A-DIHYDROXY-, METHYL ESTER, DIACETATE