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Details

Stereochemistry ABSOLUTE
Molecular Formula C52H86O7
Molecular Weight 823.237
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

CC[C@]1([H])[C@]2([H])C[C@@]([H])(CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@]1([H])O)[C@]([H])(C)CCC(=O)O[C@]5([H])CC[C@]6(C)[C@@]7([H])CC[C@]8(C)[C@]([H])(CC[C@@]8([H])[C@]7([H])[C@@]([H])([C@]([H])(CC)[C@]6([H])C5)O)[C@]([H])(C)CCC(=O)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

Molecular Formula C52H86O7
Molecular Weight 823.237
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 22 / 22
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 15:00:13 UTC 2021
Edited
by admin
on Sat Jun 26 15:00:13 UTC 2021
Record UNII
4V5HIB7ESR
Record Status Validated (UNII)
Record Version
  • Download
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 Jun 26 15:00:13 UTC 2021 , Edited by admin on Sat Jun 26 15:00:13 UTC 2021
PRIMARY
CAS
1908444-28-9
Created by admin on Sat Jun 26 15:00:13 UTC 2021 , Edited by admin on Sat Jun 26 15:00:13 UTC 2021
PRIMARY
PUBCHEM
122656305
Created by admin on Sat Jun 26 15:00:13 UTC 2021 , Edited by admin on Sat Jun 26 15:00:13 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY