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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H40O5
Molecular Weight 420.5821
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 12-KETOCHENODEOXYCHOLIC ACID METHYL ESTER

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

InChI

InChIKey=LGWDBNNCYKGKFM-DFAIRORGSA-N
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

HIDE SMILES / InChI

Molecular Formula C25H40O5
Molecular Weight 420.5821
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 19:14:45 GMT 2025
Edited
by admin
on Mon Mar 31 19:14:45 GMT 2025
Record UNII
G56Y0X0CEC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
12-KETOCHENODEOXYCHOLIC ACID METHYL ESTER
Common Name English
12-MONOKETOCHOLIC ACID METHYL ESTER
Preferred Name English
CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-12-OXO-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.)-
Common Name English
5.BETA.-CHOLANIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-, METHYL ESTER
Common Name English
5.BETA.-CHOLAN-24-OIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-, METHYL ESTER
Common Name English
METHYL 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLAN-24-OATE
Systematic Name English
3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLANIC ACID METHYL ESTER
Systematic Name English
Code System Code Type Description
FDA UNII
G56Y0X0CEC
Created by admin on Mon Mar 31 19:14:45 GMT 2025 , Edited by admin on Mon Mar 31 19:14:45 GMT 2025
PRIMARY
PUBCHEM
11877504
Created by admin on Mon Mar 31 19:14:45 GMT 2025 , Edited by admin on Mon Mar 31 19:14:45 GMT 2025
PRIMARY
EPA CompTox
DTXSID40909482
Created by admin on Mon Mar 31 19:14:45 GMT 2025 , Edited by admin on Mon Mar 31 19:14:45 GMT 2025
PRIMARY
CAS
10538-64-4
Created by admin on Mon Mar 31 19:14:45 GMT 2025 , Edited by admin on Mon Mar 31 19:14:45 GMT 2025
PRIMARY