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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O5
Molecular Weight 448.6353
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHYL 3-ACETYLOXY-12-HYDROXYDEOXYCHOLAN-24-ATE

SMILES

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

InChI

InChIKey=FVYCOKNQUSFTBH-RFTNVYQZSA-N
InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
METHYL 3-ACETYLOXY-12-HYDROXYDEOXYCHOLAN-24-ATE
Common Name English
CHOLAN-24-OIC ACID, 3-(ACETYLOXY)-12-HYDROXY-, METHYL ESTER, (3.ALPHA.,5.BETA.,12.ALPHA.)-
Common Name English
DEOXYCHOLIC ACID METHYL ESTER 3-ACETATE
Common Name English
3-O-ACETYLDEOXYCHOLIC ACID METHYL ESTER
Common Name English
Code System Code Type Description
CAS
27240-83-1
Created by admin on Fri Dec 15 15:04:07 GMT 2023 , Edited by admin on Fri Dec 15 15:04:07 GMT 2023
PRIMARY
EPA CompTox
DTXSID00585100
Created by admin on Fri Dec 15 15:04:07 GMT 2023 , Edited by admin on Fri Dec 15 15:04:07 GMT 2023
PRIMARY
PUBCHEM
11944640
Created by admin on Fri Dec 15 15:04:07 GMT 2023 , Edited by admin on Fri Dec 15 15:04:07 GMT 2023
PRIMARY
FDA UNII
LB1G1D93OR
Created by admin on Fri Dec 15 15:04:07 GMT 2023 , Edited by admin on Fri Dec 15 15:04:07 GMT 2023
PRIMARY