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Details

Stereochemistry ACHIRAL
Molecular Formula C25H42O4
Molecular Weight 406.5986
Optical Activity ( + )
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHYL CHENODEOXYCHOLATE

SMILES

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

InChI

InChIKey=GRQROVWZGGDYSW-IFJDUOSNSA-N
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H42O4
Molecular Weight 406.5986
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 22:26:07 GMT 2025
Edited
by admin
on Mon Mar 31 22:26:07 GMT 2025
Record UNII
48O35JP4YI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
METHYL CHENODEOXYCHOLATE
Common Name English
CHENODEOXYCHOLIC ACID METHYL ESTER
Preferred Name English
METHYL 3.ALPHA.,7.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OATE
Systematic Name English
METHYL CHENODEOXYCHOLATE, (+)-
Common Name English
URSODEOXYCHOLIC ACID IMPURITY G [EP IMPURITY]
Common Name English
CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
3057-04-3
Created by admin on Mon Mar 31 22:26:07 GMT 2025 , Edited by admin on Mon Mar 31 22:26:07 GMT 2025
PRIMARY
EPA CompTox
DTXSID60952859
Created by admin on Mon Mar 31 22:26:07 GMT 2025 , Edited by admin on Mon Mar 31 22:26:07 GMT 2025
PRIMARY
FDA UNII
48O35JP4YI
Created by admin on Mon Mar 31 22:26:07 GMT 2025 , Edited by admin on Mon Mar 31 22:26:07 GMT 2025
PRIMARY
PUBCHEM
11069533
Created by admin on Mon Mar 31 22:26:07 GMT 2025 , Edited by admin on Mon Mar 31 22:26:07 GMT 2025
PRIMARY
Related Record Type Details
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