Computerized structural modeling of iodocortisol

The computerized modeling of the 9α-iodine derivative of cortisol has provided structural information on bond lengths and bond angles for the title compound. It was shown that the C-C, C=C and C=O bonds practically coincide with those of dexametasone, chlorocortisol and bromocortisol. The basic difference consists in the lengths of the C-Hal bonds, which are in linear relationship with halogens ionic radii. The low electronegativities of the carbon-iodine pair and large iodine ionic radius imply the ease with which the separation of elemental iodine can occur, causing the initial steroid molecule to become a free radical. Therefore, this compound becomes recommendable to be obtained synthetically, in a further search for clinically promising corticosteroids.