Research Article Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Conformational analysis of 18-ring 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 macrolides. For 18d macrolactone, which was presented by a most favored conformer with 20.1% without complex, it was populated with 50.1 % in presence of Fe(CO)3. 1