Smilagenone

CAS Registry Number®

512-07-2

CAS Name

Smilagenone

Molecular Formula

C27H42O3

Molecular Mass

414.62

Cite this Page

Smilagenone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=512-07-2 (retrieved 2025-01-21) (CAS RN: 512-07-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    187-189 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey

InChIKey=CIBAPVLFORANSS-OBOJVYGLSA-N

SMILES

C[C@@H]1[C@]2(O[C@@]3([C@]1([C@]4(C)[C@@](C3)([C@]5([C@](CC4)([C@]6(C)[C@](CC5)(CC(=O)CC6)[H])[H])[H])[H])[H])[H])CC[C@@H](C)CO2

Canonical SMILES

O=C1CCC2(C)C(C1)CCC3C2CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54

Other Names for this Substance

  • Spirostan-3-one, (5β,25R)-
  • Smilagenone
  • 3-Dehydrosmilagenin
  • 5β,25D-Spirostan-3-one