ChemSpider 2D Image | Simalikalactone D | C25H34O9

Simalikalactone D

  • Molecular FormulaC25H34O9
  • Average mass478.532 Da
  • Monoisotopic mass478.220276 Da
  • ChemSpider ID23327078

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-methylbutanoate [ACD/IUPAC Name]
(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl-(2R)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2R)-2-Méthylbutanoate de (1β,11β,12α,15β)-1,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-15-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1β,11β,12α,15β)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester, (2R)- [ACD/Index Name]
Simalikalactone D
(+)-simalikalactone
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl (2R)-2-methylbutanoate
(1β,11β,12α,15βb)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-methylbutanoate
35321-80-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480882/
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  • Miscellaneous

    • Chemical Class:

      A quassinoid isolated from <ital>Quassia amara</ital> and <ital>Quassia africana</ital>. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. ChEBI CHEBI:66486
      A quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. ChEBI CHEBI:66486

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 677.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 228.3±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.71
ACD/KOC (pH 5.5): 88.93
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 88.92
Polar Surface Area: 140 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 345.0±5.0 cm3

Click to predict properties on the Chemicalize site


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