Crystal structure of (20S)-21-[4-(2-hy-droxy-propan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methyl-pent-yl)-5-pregnen-3β-ol with an unknown solvate.

ABSTRACT: In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hy-droxy-propan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methyl-heptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetra-deca-hydro-1H-cyclo-penta-[a]phenanthren-3-ol] C₃₂H₅₃N₃O₂, a new chain, including an inter-mediate triazole and a tertiary hydroxyl group in the terminal position, has been added at position 20 inducing a change in its stereochemistry. In the crystal, mol-ecules are linked by O-H⋯O and O-H⋯N hydrogen bonds, forming layers lying parallel to (-201) and enclosing R⁴₄(36) ring motifs. The isopropyl group is disordered about two positions with a refined occupancy ratio of 0.763 (5):0.237 (5). A region of disordered electron density was corrected for using the SQUEEZE routine in PLATON (Spek (2015). Acta Cryst. C71, 9-18). The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule(s).

SUBMITTER: Santalla H 

PROVIDER: S-EPMC5946969 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature