Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

•Microwave-assisted green synthesis of steroidal oxime.•High yield and shorter time taken.•Structure determination by X-ray single crystal structure.•In UV visible n π∗ & π π∗ transitions were observed.

Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm−1 correspond to the experimental value 214.0 cm−1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

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