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

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H46O6
Molecular Weight 490.6719
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHYL CHENODEOXYCHOLATE DIACETATE

SMILES

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

InChI

InChIKey=ZKHVKSAMEUAGEN-JSWGAMEVSA-N
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

HIDE SMILES / InChI

Approval Year

Name Type Language
METHYL CHENODEOXYCHOLATE DIACETATE
Common Name English
CHENODEOXYCHOLIC ACID DIACETATE METHYL ESTER
Preferred Name English
CHOLAN-24-OIC ACID, 3,7-BIS(ACETYLOXY)-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.)-
Common Name English
METHYL 3.ALPHA.,7.ALPHA.-DIACETOXY-5.BETA.-CHOLAN-24-OATE
Common Name English
Code System Code Type Description
CAS
2616-71-9
Created by admin on Mon Mar 31 17:34:15 GMT 2025 , Edited by admin on Mon Mar 31 17:34:15 GMT 2025
PRIMARY
FDA UNII
X4FU9EI1O4
Created by admin on Mon Mar 31 17:34:15 GMT 2025 , Edited by admin on Mon Mar 31 17:34:15 GMT 2025
PRIMARY
EPA CompTox
DTXSID30466756
Created by admin on Mon Mar 31 17:34:15 GMT 2025 , Edited by admin on Mon Mar 31 17:34:15 GMT 2025
PRIMARY
PUBCHEM
11466003
Created by admin on Mon Mar 31 17:34:15 GMT 2025 , Edited by admin on Mon Mar 31 17:34:15 GMT 2025
PRIMARY