Pregnane, 17β- ethylandrostane, a C21 crystalline steroid, is indirectly a parent of progesterone. Its derivatives show some interesting biological properties. Thus, an attempt has been made to identify a few structures from the CSD database (version: 2023) for their detailed crystallographic and computational analysis. The X-ray structures have been compared with their corresponding optimized structures. Theoretical analysis of each structure has been carried out using HOMO – LUMO, MESP, Hirshfeld surfaces, crystal voids, ELF, LOL, and molecular docking. The HOMO–LUMO energy gap indicates that all structures are chemically stable. The Hirshfeld surface highlights the presence of C–H…O and O–H…O intermolecular interactions. The crystal void analysis showed that the 2α-hydroxy-5α-pregnane-3,6,20-trione molecule exhibits good mechanical stability. The molecular docking with the target protein Estrogen Receptor Beta (1qkm) reveals that 5β,6β-Epoxy-20-oxopregnan-3β-yl acetate, on the basis of its better binding score, may be a potential candidate for anti-cancer activity.
