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

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H38O8
Molecular Weight 478.5751
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 17.ALPHA.-ETHYNYL-5.BETA.-ESTRANE-3.ALPHA.,17.BETA.-DIOL-3-GLUCURONIDE

SMILES

[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@]4([H])C[C@@H](CC[C@]34[H])O[C@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=PBDWQQNKJZGOEK-KOVHVHEKSA-N
InChI=1S/C26H38O8/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/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14-,15+,16-,17-,18+,19+,20+,21-,22+,24-,25+,26+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
17.ALPHA.-ETHYNYL-5.BETA.-ESTRANE-3.ALPHA.,17.BETA.-DIOL-3-GLUCURONIDE
Common Name English
3.ALPHA.,5.BETA.-TETRAHYDRONORETHINDRONE GLUCURONIDE
Common Name English
Code System Code Type Description
FDA UNII
9245P4AJZ5
Created by admin on Sat Dec 16 09:59:07 GMT 2023 , Edited by admin on Sat Dec 16 09:59:07 GMT 2023
PRIMARY
PUBCHEM
156613940
Created by admin on Sat Dec 16 09:59:07 GMT 2023 , Edited by admin on Sat Dec 16 09:59:07 GMT 2023
PRIMARY