Structural Insights and Intermolecular Energy for Some Medium and Long-Chain Testosterone Esters

Author:

Turza Alexandru1,Pascuta Petru2,Mare Liviu2,Borodi Gheorghe1,Popescu Violeta2ORCID

Affiliation:

1. National Institute For R&D of Isotopic and Molecular Technologies, 67-103 Donat, 400293 Cluj-Napoca, Romania

2. Department of Physics and Chemistry, Technical University of Cluj-Napoca, 400114 Cluj-Napoca, Romania

Abstract

Testosterone (17β-Hydroxyandrost-4-en-3-one) is the primary male anabolic-androgenic steroid. The crystal structures of two medium and two long esterified forms of testosterone, including enanthate, cypionate, decanoate and undecanoate, were determined by X-ray single crystal diffraction. The samples were also characterized by powder X-ray diffraction, FT-IR spectroscopy and thermal analysis (DTA, TG). Crystal packings and supramolecular features were described. The analysis of structural features was accomplished by computational methods in terms of the type of intermolecular interactions, crystal energies and Hirshfeld surfaces analysis. From a pharmaceutical point of view, the solubility of compounds was investigated.

Funder

MCID

Ministry of Research, Innovation, and Digitization

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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