Fernández-Herrera María A, Sandoval-Ramírez Jesús, Bernès Sylvain, Rodríguez-Acosta Maricela, Hernández Linares María-Guadalupe
Benemérita Universidad Autónoma de Puebla, Facultad de Ciencias Químicas, Ciudad Universitaria, Puebla, Pue. 72570, Mexico.
Acta Crystallogr Sect E Struct Rep Online. 2012 Dec 1;68(Pt 12):o3413-4. doi: 10.1107/S1600536812046600. Epub 2012 Nov 24.
The title steroid, C34H50O6S, is an inter-mediate on the synthetic route between diosgenin and brassinosteroids, which possess the A ring modified with the 2α,3α-diol functionality. The polycyclic spiro-stan system has the expected conformation, with six-membered rings adopting chair forms and the five-membered rings envelope forms (flap atoms are the methine C atom in the C/D-ring junction and the spiro C atom connecting rings E and F). The 3β-tosyl-ate group is oriented in such a way that S=O bonds are engaged in inter-molecular hydrogen bonds with O-H and C-H donors. Chains of mol-ecules are formed along [100] via O-H⋯O hydrogen bonds, and secondary weak C-H⋯O inter-actions connect two neighbouring chains in the [001] direction.
标题甾体化合物C34H50O6S是薯蓣皂苷元和油菜素甾体类化合物合成路线中的中间体，其A环带有2α,3α-二醇官能团修饰。多环螺甾烷体系具有预期的构象，六元环呈椅式构象，五元环呈信封式构象（瓣原子是C/D环连接处的次甲基C原子以及连接E环和F环的螺C原子）。3β-对甲苯磺酸酯基团的取向使得S=O键与O-H和C-H供体形成分子间氢键。分子链沿着[100]方向通过O-H⋯O氢键形成，并且次级弱C-H⋯O相互作用在[001]方向上连接两条相邻的链。
