Abstract
The title compound, C31H48O7, a polyoxygenated steroid, was obtained by chemical oxidation of 7-dehydrocholesteryl acetate. The molecular geometry features trans A/B and C/D junctions at the steroid core with the acetyl groups in the equatorial position and a fully extended conformation for the alkyl side chain. A chair conformation is observed for rings A and C while ring B adopts a half-chair conformation. The five-membered ring D has an envelope conformation, with the C atom bearing the methyl group at the flap. The terminal isopropyl group and one acetyl group are disordered over two sets of sites with 0.774 (8):0.226 (8) and 0.843 (7):0.157 (7) ratios, respectively. An intramolecular S(6) O—H⋯O hydrogen-bonding motif involving a hydroxy donor and acceptor is observed. In the crystal, chains of molecules running along the b axis are formed via O—H⋯O hydrogen bonds between hydroxy donors and carbonyl acceptors of the ordered acetyl group, giving rise to a C(14) motif. The chains are wrapped around the 21 screw axes.
Highlights
Experimental a Crystal dataDipartimento di Scienze Chimiche, Università di Napoli ’Federico II’, Complesso di
The title compound, C31H48O7, a polyoxygenated steroid, was obtained by chemical oxidation of 7-dehydrocholesteryl acetate
The terminal isopropyl group and one acetyl group are disordered over two sets of sites with 0.774 (8):0.226 (8) and 0.843 (7):0.157 (7)
Summary
Dipartimento di Scienze Chimiche, Università di Napoli ’Federico II’, Complesso di. Via Cinthia, 80126 Napoli, Italy, and bDipartimento di Farmacia, Università degli Studi di Napoli ’Federico II’, Via D. Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.005 Å; disorder in main residue; R factor = 0.047; wR factor = 0.107; data-to-parameter ratio = 8.4. D junctions at the steroid core with the acetyl groups in the equatorial position and a fully extended conformation for the alkyl side chain. An intramolecular S(6) O—H O hydrogen-bonding motif involving a hydroxy donor and acceptor is observed. Chains of molecules running along the b axis are formed via O—H O hydrogen bonds between hydroxy donors and carbonyl acceptors of the ordered acetyl group, giving rise to a C(14) motif.
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