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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H23N3O11
Molecular Weight 481.4101
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ENTACAPONE 3-O-GLUCURONIDE

SMILES

CCN(CC)C(=O)C(=C\C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(O)C(=C1)[N+]([O-])=O)\C#N

InChI

InChIKey=QFIJKZUWSRMQEH-IJKJBMBDSA-N
InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+/t14-,15-,16+,17-,20+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ENTACAPONE 3-O-GLUCURONIDE
Common Name English
ENTACAPONE 3-B-D-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((1E)-2-CYANO-3-(DIETHYLAMINO)-3-OXO-1-PROPEN-1-YL)-2-HYDROXY-3-NITROPHENYL
Systematic Name English
Code System Code Type Description
CAS
158069-75-1
Created by admin on Sat Dec 16 11:02:33 GMT 2023 , Edited by admin on Sat Dec 16 11:02:33 GMT 2023
PRIMARY
FDA UNII
054053Y03I
Created by admin on Sat Dec 16 11:02:33 GMT 2023 , Edited by admin on Sat Dec 16 11:02:33 GMT 2023
PRIMARY
PUBCHEM
29979332
Created by admin on Sat Dec 16 11:02:33 GMT 2023 , Edited by admin on Sat Dec 16 11:02:33 GMT 2023
PRIMARY