Conformational Analysis and Physical-Chemistry Property Relationship for 22-Membered Macrolides

Conformational analysis of 22 membered macrolactones has been carried out using molecular mechanics calculations and molecular dynamics. A high conformational flexibility of macrolactones was obtained and an important stereoselectivity was observed for the complexed macrolactones. For 22 d macrolactone, which was presented by a most favoured conformer with 20.1 % without complex; it was populated with 36.2 % in presence of Fe(CO)(3). An additional study is performed of structure-property relationship for a series of 22-membered macrolides antibiotics.