testosterone isocaproate

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Ligands
testosterone isocaproate

GtoPdb Ligand ID: 7629

Synonyms: testosterone 4-methylvalerate

testosterone isocaproate is an approved drug

Compound class: Synthetic organic

Comment: Testosterone isocaproate is a testosterone ester with improved bioavailability and metabolic half life compared to the endogenous hormone.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	3
Hydrogen bond donors	0
Rotatable bonds	5
Topological polar surface area	43.37
Molecular weight	386.28
XLogP	6.27
No. Lipinski's rules broken	1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	CC(CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C
Isomeric SMILES	CC(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
InChI	InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
InChI Key	PPYHLSBUTAPNGT-BKWLFHPQSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)