deoxycortisone   Click here for help

GtoPdb Ligand ID: 3450

Synonyms: 21-deoxycortisone
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 71.44
Molecular weight 344.2
XLogP 0.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2(C(=C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)C)C)C
Isomeric SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
InChI Key PUKLDDOGISCFCP-JSQCKWNTSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Synonyms Click here for help
21-deoxycortisone
Database Links Click here for help
CAS Registry No. 1882-82-2 (source: Scifinder)
GtoPdb PubChem SID 135650168
PubChem CID 102178
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