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

Details

Stereochemistry ABSOLUTE
Molecular Formula C52H86O7
Molecular Weight 823.235
Optical Activity UNSPECIFIED
Defined Stereocenters 22 / 22
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 7-EPI-OBETICHOLIC ACID 3-OBETICHOLATE ESTER

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CC[C@@H](C)[C@@]5([H])CC[C@@]6([H])[C@]7([H])[C@H](O)[C@H](CC)[C@]8([H])C[C@H](O)CC[C@]8(C)[C@@]7([H])CC[C@]56C)[C@H](C)CCC(O)=O

InChI

InChIKey=CJNVDKNEYRWTNW-GBWJVFIXSA-N
InChI=1S/C52H86O7/c1-9-33-41-27-31(53)19-23-51(41,7)39-21-25-50(6)36(14-16-37(50)45(39)47(33)57)30(4)12-18-44(56)59-32-20-24-52(8)40-22-26-49(5)35(29(3)11-17-43(54)55)13-15-38(49)46(40)48(58)34(10-2)42(52)28-32/h29-42,45-48,53,57-58H,9-28H2,1-8H3,(H,54,55)/t29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47-,48-,49-,50-,51-,52-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
7-EPI-OBETICHOLIC ACID 3-OBETICHOLATE ESTER
Common Name English
CHOLAN-24-OIC ACID, 6-ETHYL-3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-23-CARBOXY-6-ETHYL-7-HYDROXY-24-NORCHOLAN-3-YL ESTER, (3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-
Systematic Name English
OBETICHOLIC ACID DIMER IMPURITY, 24-3'
Common Name English
Code System Code Type Description
FDA UNII
4V5HIB7ESR
Created by admin on Sat Dec 16 18:05:24 GMT 2023 , Edited by admin on Sat Dec 16 18:05:24 GMT 2023
PRIMARY
CAS
1908444-28-9
Created by admin on Sat Dec 16 18:05:24 GMT 2023 , Edited by admin on Sat Dec 16 18:05:24 GMT 2023
PRIMARY
PUBCHEM
122656305
Created by admin on Sat Dec 16 18:05:24 GMT 2023 , Edited by admin on Sat Dec 16 18:05:24 GMT 2023
PRIMARY