ChemSpider 2D Image | bruceanol D | C28H36O11

bruceanol D

  • Molecular FormulaC28H36O11
  • Average mass548.579 Da
  • Monoisotopic mass548.225769 Da
  • ChemSpider ID28540459

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1β,11β,12α,15β)-15-{[(2E)-3,4-Diméthyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
152645-84-6 [RN]
bruceanol D
Methyl (1β,11β,12α,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(1β,11β,12α,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1β,11β,12α,15β)- [ACD/Index Name]
methyl (1β,11β,12α,15β)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-,methyl ester, (1β,11β,12α,15β(E))-
  • Miscellaneous

    • Chemical Class:

      A quassinoid natural product found in <ital>Brucea antidysenterica</ital> consisting of a heteropentacyclic skeleton containing a <locant>delta</locant>-lactone moiety which is substituted at the <loc ant>alpha</locant>-carbon by a (2<stereo>E</stereo>)-3,4-dimethylpent-2-enoyloxy group. It shows significant <ital>in vitro</ital> cytotoxicity towards several human tumour cell lines. ChEBI CHEBI:65526
      A quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethy lpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. ChEBI CHEBI:65526

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

Density: 1.4±0.1 g/cm3
Boiling Point: 726.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 237.6±26.4 °C
Index of Refraction: 1.598
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 247.44
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.49
ACD/KOC (pH 7.4): 247.43
Polar Surface Area: 166 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 389.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement