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Substance Name: 12-Ketochenodeoxycholic acid methyl ester
RN: 10538-64-4
UNII: G56Y0X0CEC
InChIKey: LGWDBNNCYKGKFM-DFAIRORGSA-N

Molecular Weight

  • 420.586
 
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Names and Synonyms

Name of Substance

  • 12-Ketochenodeoxycholic acid methyl ester

Synonyms

  • Methyl 3alpha,7alpha-dihydroxy-12-oxo-5beta-Cholan-24-oate
  • UNII-G56Y0X0CEC

Systematic Name

  • 5beta-Cholan-24-oic acid, 3alpha,7alpha-dihydroxy-12-oxo-, methyl ester

Registry Numbers

CAS Registry Number

  • 10538-64-4

FDA UNII

  • G56Y0X0CEC

System Generated Number

  • 0010538644

Structure Descriptors

InChI

1S/C25H40O5/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/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,23+,24+,25-/m1/s1

InChIKey

LGWDBNNCYKGKFM-DFAIRORGSA-N

Smiles

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C