U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H40O4
Molecular Weight 404.5827
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHYL 12.ALPHA.-HYDROXY-3-OXO-5.BETA.-CHOLAN-24-OATE

SMILES

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

InChI

InChIKey=LOJPGRHPJBGMMF-CNZSLQMUSA-N
InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,24+,25-/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H40O4
Molecular Weight 404.5827
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 18:55:29 GMT 2025
Edited
by admin
on Mon Mar 31 18:55:29 GMT 2025
Record UNII
SAO85TC57K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5.BETA.-CHOLAN-24-OIC ACID, 12.ALPHA.-HYDROXY-3-OXO-, METHYL ESTER
Preferred Name English
METHYL 12.ALPHA.-HYDROXY-3-OXO-5.BETA.-CHOLAN-24-OATE
Systematic Name English
5.BETA.-CHOLANIC ACID, 12.ALPHA.-HYDROXY-3-OXO-, METHYL ESTER
Common Name English
METHYL 12.ALPHA.-HYDROXY-3-OXO-5.BETA.-CHOLANATE
Systematic Name English
CHOLAN-24-OIC ACID, 12-HYDROXY-3-OXO-, METHYL ESTER, (5.BETA.,12.ALPHA.)-
Common Name English
METHYL-3-KETO-12.ALPHA.-HYDROXY-5.BETA.-CHOLANOATE
Systematic Name English
METHYL 12ALPHA-HYDROXY-3-OXO-5BETA-CHOLAN-24-OATE
Systematic Name English
Code System Code Type Description
ECHA (EC/EINECS)
234-115-4
Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025
PRIMARY
PUBCHEM
114579
Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025
PRIMARY
CAS
10538-58-6
Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025
PRIMARY
FDA UNII
SAO85TC57K
Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025
PRIMARY
EPA CompTox
DTXSID80909481
Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025
PRIMARY