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

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H46O7
Molecular Weight 506.6713
Optical Activity ( + )
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3.ALPHA.,7.ALPHA.-DIACETOXY-12.ALPHA.-HYDROXY-5.BETA.-CHOLAN-24-OIC ACID METHYL ESTER

SMILES

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

InChI

InChIKey=VKXXPYARELKQOY-CXFLVZIOSA-N
InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
3.ALPHA.,7.ALPHA.-DIACETOXY-12.ALPHA.-HYDROXY-5.BETA.-CHOLAN-24-OIC ACID METHYL ESTER
Systematic Name English
CHOLIC ACID, METHYL ESTER, 3,7-DIACETATE
Common Name English
METHYL 3,7-DI-O-ACETYLCHOLATE
Common Name English
CHOLAN-24-OIC ACID, 3,7-BIS(ACETYLOXY)-12-HYDROXY-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID80958595
Created by admin on Fri Dec 15 17:51:48 GMT 2023 , Edited by admin on Fri Dec 15 17:51:48 GMT 2023
PRIMARY
CAS
3749-87-9
Created by admin on Fri Dec 15 17:51:48 GMT 2023 , Edited by admin on Fri Dec 15 17:51:48 GMT 2023
PRIMARY
FDA UNII
YCR52U8KSM
Created by admin on Fri Dec 15 17:51:48 GMT 2023 , Edited by admin on Fri Dec 15 17:51:48 GMT 2023
PRIMARY
ECHA (EC/EINECS)
223-151-6
Created by admin on Fri Dec 15 17:51:48 GMT 2023 , Edited by admin on Fri Dec 15 17:51:48 GMT 2023
PRIMARY
PUBCHEM
107458
Created by admin on Fri Dec 15 17:51:48 GMT 2023 , Edited by admin on Fri Dec 15 17:51:48 GMT 2023
PRIMARY