Synthesis, spectroscopic characterization of novel 16α-(3-acetyl phenyl amino)-3β-hydroxy pregn-5-ene-20-one, its molecular structure, NBO analysis, intramolecular interactions studied by DFT and AIM approach

Compound 16α-(3-acetyl phenyl amino)-3β-hydroxy pregn-5-ene-20-one was characterized with the aid of 1H, 13C NMR, IR, UV and mass spectrometry. Theoretical calculations were carried out with DFT, NBO analysis and AIM approach.