Smilagenone
CAS Registry Number®
512-07-2
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CAS Name
SmilagenoneMolecular Formula
C27H42O3Molecular Mass
414.62Cite 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 ) (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