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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H42O4
Molecular Weight 406.5986
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl ursodeoxycholate

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-ZQMFMVRBSA-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

Approval Year

Name Type Language
Methyl ursodeoxycholate
Common Name English
Ursodeoxycholic acid methyl ester
Preferred Name English
Methyl 3?,7?-dihydroxy-5?-cholanoate
Systematic Name English
Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3?,5?,7?)-
Systematic Name English
5?-Cholanic acid, 3?,7?-dihydroxy-, methyl ester
Systematic Name English
5?-Cholan-24-oic acid, 3?,7?-dihydroxy-, methyl ester
Systematic Name English
Code System Code Type Description
PUBCHEM
9801465
Created by admin on Wed Apr 02 14:19:09 GMT 2025 , Edited by admin on Wed Apr 02 14:19:09 GMT 2025
PRIMARY
EPA CompTox
DTXSID50430934
Created by admin on Wed Apr 02 14:19:09 GMT 2025 , Edited by admin on Wed Apr 02 14:19:09 GMT 2025
PRIMARY
FDA UNII
JDK7DZ3PSJ
Created by admin on Wed Apr 02 14:19:09 GMT 2025 , Edited by admin on Wed Apr 02 14:19:09 GMT 2025
PRIMARY
CAS
2599839-22-0
Created by admin on Wed Apr 02 14:19:09 GMT 2025 , Edited by admin on Wed Apr 02 14:19:09 GMT 2025
SUPERSEDED
CAS
10538-55-3
Created by admin on Wed Apr 02 14:19:09 GMT 2025 , Edited by admin on Wed Apr 02 14:19:09 GMT 2025
PRIMARY