testosterone decanoate   

GtoPdb Ligand ID: 7630

testosterone decanoate is an approved drug
Compound class: Synthetic organic
Comment: Testosterone decanoate is a synthetic testosterone drug with improved bioavailability and metabolic half life compared to the endogenous hormone.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 43.37
Molecular weight 442.34
XLogP 8.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C
Isomeric SMILES CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1
InChI Key LBERVHLCXUMDOT-MPZZESAYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes
Is prodrug? Yes
Active form testosterone
IUPAC Name
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
Database Links
CAS Registry No. 5721-91-5
ChEMBL Ligand CHEMBL1473654
GtoPdb PubChem SID 223365965
PubChem CID 155143
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