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(23 R ,23 1 S ,25 S )-23 1 ,26-Ep-oxy-23-ethyl-furost-20(22)-en-3β-ol.

Gabriel Guerrero-LunaMaría-Guadalupe Hernández-LinaresMaura Cárdenas-GarcíaSylvain Bernès
Published in: IUCrData (2023)
The title compound, C 29 H 46 O 3 , is a steroid synthesized through a rearrangement of a sarsasapogenin derivative in acidic medium. The newly formed ring F is a tetra-hydro-2 H -pyran heterocycle substituted by two methyl groups placed in equatorial positions. This ring displays a chair conformation, while di-hydro-furan ring E , to which it is bonded, has an envelope conformation. The mol-ecules are associated by weak O-H⋯O hydrogen bonds to form chains running in the [101] direction in the crystal.
Keyphrases
  • molecular dynamics simulations
  • ionic liquid
  • molecular docking