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

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H30O6
Molecular Weight 378.4601
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 16.ALPHA.,20-DIHYDROXYPREDNISOLONE, (20S)-

SMILES

C[C@@]12C=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])C[C@]([H])([C@]([C@]([H])(CO)O)([C@@]4(C)C[C@@]([H])([C@@]31[H])O)O)O

InChI

InChIKey=NSAMWGIJBKAFLB-ATLUHFAJSA-N
InChI=1S/C21H30O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-18,22,24-27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,17-,18+,19-,20-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H30O6
Molecular Weight 378.4601
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:09:34 UTC 2021
Edited
by admin
on Sat Jun 26 07:09:34 UTC 2021
Record UNII
GT096KKW5T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
16.ALPHA.,20-DIHYDROXYPREDNISOLONE, (20S)-
Common Name English
PREGNA-1,4-DIEN-3-ONE, 11,16,17,20,21-PENTAHYDROXY-, (11.BETA.,16.ALPHA.,20S)-
Systematic Name English
Code System Code Type Description
CAS
1379578-65-0
Created by admin on Sat Jun 26 07:09:35 UTC 2021 , Edited by admin on Sat Jun 26 07:09:35 UTC 2021
PRIMARY
FDA UNII
GT096KKW5T
Created by admin on Sat Jun 26 07:09:35 UTC 2021 , Edited by admin on Sat Jun 26 07:09:35 UTC 2021
PRIMARY
PUBCHEM
91810678
Created by admin on Sat Jun 26 07:09:35 UTC 2021 , Edited by admin on Sat Jun 26 07:09:35 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
URINE