alphaxalone   Click here for help

GtoPdb Ligand ID: 5461

Synonyms: 5α-alphaxalone | alfadione | alfaxalone | GR 2/234
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.37
Molecular weight 332.24
XLogP 3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2C(=O)C)C)C
Isomeric SMILES O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
InChI Key DUHUCHOQIDJXAT-OLVMNOGESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
International Nonproprietary Names Click here for help
INN number INN
3218 alfaxalone
Synonyms Click here for help
5α-alphaxalone | alfadione | alfaxalone | GR 2/234
Database Links Click here for help
CAS Registry No. 23930-19-0
ChEMBL Ligand CHEMBL190279
DrugCentral Ligand 133
GtoPdb PubChem SID 178102111
PubChem CID 104845
RCSB PDB Ligand EY4
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