ChemSpider 2D Image | 15-O-propionylbruceolide | C24H30O11

15-O-propionylbruceolide

  • Molecular FormulaC24H30O11
  • Average mass494.488 Da
  • Monoisotopic mass494.178802 Da
  • ChemSpider ID34999263

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,15β)-3,11,12-Trihydroxy-2,16-dioxo-15-(propionyloxy)-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
15-O-propionylbruceolide
Methyl (11β,12α,15β)-3,11,12-trihydroxy-2,16-dioxo-15-(propionyloxy)-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,15β)-3,11,12-trihydroxy-2,16-dioxo-15-(propionyloxy)-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-15-(1-oxopropoxy)-, methyl ester, (11β,12α,15β)- [ACD/Index Name]
methyl (11β,12α,15β)-3,11,12-trihydroxy-2,16-dioxo-15-(propanoyloxy)-13,20-epoxypicras-3-en-21-oate
  • Miscellaneous

    • Chemical Class:

      A quassinoid that is the 15-<element>O</element>-propionyl derivative of bruceolide. It has been isolated from <ital>Brucea javanica</ital> and <ital>Brucea sumatrana</ital>. ChEBI CHEBI:65531
      A quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. ChEBI CHEBI:65531

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

Density: 1.5±0.1 g/cm3
Boiling Point: 706.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 240.4±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 81.91
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 78.88
Polar Surface Area: 166 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 330.3±5.0 cm3

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