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5?,6?-Ep-oxy-7-norcholestan-3?-yl acetate.

ABSTRACT: The title cholestan, C(28)H(46)O(3), was prepared by epoxidation of 7-norcholest-5-en-3?-yl acetate and crystallized by slow evaporation from an ethano-lic solution. All rings are trans fused. The 3?-acetate and the 17?-cholestane side chain are in equatorial positions. The mol-ecule is highly twisted due to its B-nor characteristic. A quantum chemical ab-initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angles in close agreement with the experimental ones.

SUBMITTER: Andrade LC 

PROVIDER: S-EPMC3254568 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

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5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate.

Andrade L C R LC   Paixão J A JA   de Almeida M J M MJ   Carvalho J F S JF   Cruz Silva M M MM  

Acta crystallographica. Section E, Structure reports online 20111223 Pt 1

The title cholestan, C(28)H(46)O(3), was prepared by epoxidation of 7-norcholest-5-en-3β-yl acetate and crystallized by slow evaporation from an ethano-lic solution. All rings are trans fused. The 3β-acetate and the 17β-cholestane side chain are in equatorial positions. The mol-ecule is highly twisted due to its B-nor characteristic. A quantum chemical ab-initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angle  ...[more]

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