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

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H28O3
Molecular Weight 328.4452
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ANDROSTA-3,5-DIEN-17-ONE, 3-(ACETYLOXY)-

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])CC=C4C=C(CC[C@]34C)OC(C)=O

InChI

InChIKey=AHQQAOHBGLLBAL-OEUJLIAZSA-N
InChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,12,16-18H,5-11H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H28O3
Molecular Weight 328.4452
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:38:04 GMT 2023
Edited
by admin
on Sat Dec 16 18:38:04 GMT 2023
Record UNII
A3KC2FMA4Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ANDROSTA-3,5-DIEN-17-ONE, 3-(ACETYLOXY)-
Systematic Name English
ANDROSTA-3,5-DIEN-17-ONE, 3-HYDROXY-, ACETATE
Systematic Name English
Code System Code Type Description
CAS
4968-05-2
Created by admin on Sat Dec 16 18:38:04 GMT 2023 , Edited by admin on Sat Dec 16 18:38:04 GMT 2023
PRIMARY
PUBCHEM
15081731
Created by admin on Sat Dec 16 18:38:04 GMT 2023 , Edited by admin on Sat Dec 16 18:38:04 GMT 2023
PRIMARY
EPA CompTox
DTXSID40389124
Created by admin on Sat Dec 16 18:38:04 GMT 2023 , Edited by admin on Sat Dec 16 18:38:04 GMT 2023
PRIMARY
FDA UNII
A3KC2FMA4Q
Created by admin on Sat Dec 16 18:38:04 GMT 2023 , Edited by admin on Sat Dec 16 18:38:04 GMT 2023
PRIMARY