Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α‐dihydroxyestra‐1,3,5(10)‐trien‐17‐one monohydrate studied using transferred electron‐density parameters

The biologically transformed product of estradiol valerate, namely 3,7α-di­hydroxy­estra-1,3,5(10)-trien-17-one monohydrate, C18H22O3·H2O, has been investigated using UV–Vis, IR, 1H and 13C NMR spectroscopic techniques, as well as by mass spectrometric analysis. Its crystal structure was determined using single-crystal X-ray diffraction based on data collected at 100 K. The structure was refined using the independent atom model (IAM) and the transferred electron-density parameters from the ELMAM2 database. The structure is stabilized by a network of hydrogen bonds and van der Waals inter­actions. The topology of the hydrogen bonds has been analyzed by the Bader theory of `Atoms in Mol­ecules' framework. The mol­ecular electrostatic potential for the transferred multipolar atom model reveals an asymmetric character of the charge distribution across the mol­ecule due to a substantial charge delocalization within the mol­ecule. The mol­ecular dipole moment was also calculated, which shows that the mol­ecule has a strongly polar character.