androstenedione   Click here for help

GtoPdb Ligand ID: 2860

Synonyms: androst-4-ene-3,17-dione
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 34.14
Molecular weight 286.19
XLogP 3.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C
Isomeric SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChI Key AEMFNILZOJDQLW-QAGGRKNESA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Synonyms Click here for help
androst-4-ene-3,17-dione
Database Links Click here for help
CAS Registry No. 63-05-8 (source: Scifinder)
ChEBI CHEBI:16422
ChEMBL Ligand CHEMBL274826
DrugCentral Ligand 215
GtoPdb PubChem SID 135649946
PubChem CID 6128
RCSB PDB Ligand ASD
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Wikipedia Androstenedione