cortisone   

GtoPdb Ligand ID: 5171

Synonyms: 11-dehydro-17-hydroxycorticosterone | 17-hydroxy-11-dehydrocorticosterone
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 91.67
Molecular weight 360.19
XLogP 0.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)CCC12C
Isomeric SMILES OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChI Key MFYSYFVPBJMHGN-ZPOLXVRWSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione
International Nonproprietary Names
INN number INN
1368 cortisone
Synonyms
11-dehydro-17-hydroxycorticosterone | 17-hydroxy-11-dehydrocorticosterone
Database Links
CAS Registry No. 53-06-5
ChEBI CHEBI:16962
ChEMBL Ligand CHEMBL1499
GtoPdb PubChem SID 178101861
NURSA Ligand 10.1621/RBGS68XW3E
PubChem CID 222786
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Wikipedia Cortisone