Abstract
Full conformation analysis of molecules of cardiotonic steroids ouabain and ouabagenin was performed. Full ab initio optimization of the geometric parameters of all the possible conformations of these molecules was made. The calculations were performed by the restricted Hartree Fock method in the 6–31G* basis set using GAMESS program. The effect of various factors on the steric and electronic structure of ouabain and ouabagenin was analyzed. The major factor affecting the geometric and electronic structure of ouabain and ouabagenin molecules is the conformation of ring A of the steroid core.
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Original Russian Text © I.V. Rogachevskii, 2008, published in Zhurnal Obshchei Khimii, 2008, Vol. 78, No. 2, pp. 308–317.
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Rogachevskii, I.V. Ab initio conformation analysis of ouabain and ouabagenin molecules. Russ J Gen Chem 78, 286–294 (2008). https://doi.org/10.1134/S1070363208020187
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DOI: https://doi.org/10.1134/S1070363208020187