11-deoxycortisol   

GtoPdb Ligand ID: 5100

Synonyms: 11-deoxycortisone | cortexolone | cortodoxone
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 74.6
Molecular weight 346.21
XLogP 2.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(=O)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C
Isomeric SMILES OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChI Key WHBHBVVOGNECLV-OBQKJFGGSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
International Nonproprietary Names
INN number INN
1830 cortodoxone
Synonyms
11-deoxycortisone | cortexolone | cortodoxone
Database Links
CAS Registry No. 152-58-9
ChEBI CHEBI:28324
ChEMBL Ligand CHEMBL253144
GtoPdb PubChem SID 178101793
PubChem CID 440707
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Wikipedia 11-Deoxycortisol