A study of various cholesteryl alkanoates by a semi-empirical quantum calculation

In order to study electronic and structural properties of a family of cholesterol esters, the cholesteryl alkanoates, we have performed a semi-empirical quantum calculation. From some previous works, we have generalized the existence of three types of configuration obtained for the cholesteryl acetate to 14 other cholesteryl alkanoates and we have undertaken the calculation of the molecular energy for all studied cholesteryl alkanoates. The influence of the alkyl chain length on these energies has been studied. Moreover, in order to know the influence of the extension of the alkyl chain on the rotation of the carbonyl group, we have determined the O28–C28–O3–C3 rotational energy barrier for only 8 cholesteryl alkanoates.