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17-Oxo-5 alpha-androst-6-en-3 beta-yl acetate
J I F Paixão1, J A R Salvador, J A Paixão
1Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-535 Coimbra, Portugal.
Abstract:
In the title compound, C(21)H(30)O(3), a potential inhibitor of aromatase, all rings are fused trans. Rings A and C have chair conformations which are slightly flattened, whereas the conformation of ring B is close to a half-chair. Ring D has a 14 alpha-envelope conformation. The steroid nucleus has a small twist, as shown by the C19-C10...C13-C18 (steroid numbering) torsion angle of -6.9 (3) degrees. Ab initio calculations of the equilibrium geometry of the molecule reproduce this small twist, which appears to be due to the conformation of ring B rather than to packing effects.