Crystal structure, Hirshfeld surface analysis, inter­action energy, and DFT studies of cholesteryl hepta­noate

The title compound, C(34)H(58)O(2), consists of cholesteryl and hepta­noate units, in which the six-membered rings adopt chair and twisted-boat conformations while the five-membered ring adopts an envelope conformation. In the crystal, the mol­ecules are aligned along the a-axis direction and stacked along the b-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (92.4%) and H⋯O/O⋯H (6.1%) inter­actions. van der Waals inter­actions are the dominant inter­actions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6–31 G(d) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap, and the mol­ecular electrostatic potential (MEP) of the compound was investigated.