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

Details

Stereochemistry ABSOLUTE
Molecular Formula C23H28O6
Molecular Weight 400.4648
Optical Activity ( + )
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione

SMILES

[H][C@]12C[C@@]3(C)[C@@]([H])(CC[C@]3(O)C(=O)COC(C)=O)[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@]14O2

InChI

InChIKey=DBNHODAAFAHQNY-WWUWEVONSA-N
InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H28O6
Molecular Weight 400.4648
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 12:42:34 GMT 2023
Edited
by admin
on Sat Dec 16 12:42:34 GMT 2023
Record UNII
85PMV8F52D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione
Systematic Name English
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-17-hydroxy-, (9β,11β)-
Systematic Name English
9BETA,11BETA-EPOXY-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE
Systematic Name English
9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-, 21-acetate
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID50191977
Created by admin on Sat Dec 16 12:42:34 GMT 2023 , Edited by admin on Sat Dec 16 12:42:34 GMT 2023
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CAS
38680-83-0
Created by admin on Sat Dec 16 12:42:34 GMT 2023 , Edited by admin on Sat Dec 16 12:42:34 GMT 2023
PRIMARY
ECHA (EC/EINECS)
254-079-3
Created by admin on Sat Dec 16 12:42:34 GMT 2023 , Edited by admin on Sat Dec 16 12:42:34 GMT 2023
PRIMARY
PUBCHEM
11876290
Created by admin on Sat Dec 16 12:42:34 GMT 2023 , Edited by admin on Sat Dec 16 12:42:34 GMT 2023
PRIMARY
FDA UNII
85PMV8F52D
Created by admin on Sat Dec 16 12:42:34 GMT 2023 , Edited by admin on Sat Dec 16 12:42:34 GMT 2023
PRIMARY