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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H28O3
Molecular Weight 328.4452
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(ALLYLOXY)ESTRA-1,3,5(10)-TRIENE-16.ALPHA.,17.BETA.-DIOL

SMILES

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

InChI

InChIKey=GVKVGOGUDSJCLX-YQPXSLGVSA-N
InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H28O3
Molecular Weight 328.4452
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:24:50 GMT 2025
Edited
by admin
on Mon Mar 31 21:24:50 GMT 2025
Record UNII
A782JV4G2R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(ALLYLOXY)ESTRA-1,3,5(10)-TRIENE-16.ALPHA.,17.BETA.-DIOL
Systematic Name English
NSC-72157
Preferred Name English
ESTRA-1,3,5(10)-TRIENE-16,17-DIOL, 3-(2-PROPEN-1-YLOXY)-, (16.ALPHA.,17.BETA.)-
Systematic Name English
ESTRA-1,3,5(10)-TRIENE-16.ALPHA.,17.BETA.-DIOL, 3-(ALLYLOXY)-
Systematic Name English
ESTRA-1,3,5(10)-TRIENE-16,17-DIOL, 3-(2-PROPENYLOXY)-, (16.ALPHA.,17.BETA.)-
Systematic Name English
Code System Code Type Description
FDA UNII
A782JV4G2R
Created by admin on Mon Mar 31 21:24:50 GMT 2025 , Edited by admin on Mon Mar 31 21:24:50 GMT 2025
PRIMARY
NSC
72157
Created by admin on Mon Mar 31 21:24:50 GMT 2025 , Edited by admin on Mon Mar 31 21:24:50 GMT 2025
PRIMARY
EPA CompTox
DTXSID70146500
Created by admin on Mon Mar 31 21:24:50 GMT 2025 , Edited by admin on Mon Mar 31 21:24:50 GMT 2025
PRIMARY
CAS
10448-94-9
Created by admin on Mon Mar 31 21:24:50 GMT 2025 , Edited by admin on Mon Mar 31 21:24:50 GMT 2025
PRIMARY
PUBCHEM
251590
Created by admin on Mon Mar 31 21:24:50 GMT 2025 , Edited by admin on Mon Mar 31 21:24:50 GMT 2025
PRIMARY