U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H32O8
Molecular Weight 472.5275
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

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

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)=CC=C34)[C@@H]1CC[C@@]2(O)C#C

InChI

InChIKey=DYBBEZHAELJFKW-IWTIIAAJSA-N
InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24-,25+,26+/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H32O8
Molecular Weight 472.5275
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 22:19:25 GMT 2025
Edited
by admin
on Mon Mar 31 22:19:25 GMT 2025
Record UNII
W9MHL6CNMK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
17.ALPHA.-ETHYNYLESTRADIOL 3-GLUCURONIDE
Preferred Name English
ETHYNYLESTRADIOL-3-O-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (17.ALPHA.)-17-HYDROXY-19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-3-YL
Systematic Name English
Code System Code Type Description
FDA UNII
W9MHL6CNMK
Created by admin on Mon Mar 31 22:19:25 GMT 2025 , Edited by admin on Mon Mar 31 22:19:25 GMT 2025
PRIMARY
PUBCHEM
9982244
Created by admin on Mon Mar 31 22:19:25 GMT 2025 , Edited by admin on Mon Mar 31 22:19:25 GMT 2025
PRIMARY
CAS
60134-76-1
Created by admin on Mon Mar 31 22:19:25 GMT 2025 , Edited by admin on Mon Mar 31 22:19:25 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
URINE