ChemSpider 2D Image | bruceanol F | C28H36O11

bruceanol F

  • Molecular FormulaC28H36O11
  • Average mass548.579 Da
  • Monoisotopic mass548.225769 Da
  • ChemSpider ID4943354

  • 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

(11β,12α,13β,15β)-15-{[(2E)-3,4-Diméthyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-époxypicras-2-én-21-oate de méthyle [French] [ACD/IUPAC Name]
101910-72-9 [RN]
bruceanol F
Methyl (11β,12α,13β,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,13β,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oat [German] [ACD/IUPAC Name]
Picras-2-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester, (11β,12α,13β,15β)- [ACD/Index Name]
(11β,12α,15β(E))-15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-picras-2-en-21-oic acid methyl ester
methyl (11β,12α,15β)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate
Picras-2-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester, (11β,12α,15β(E))-
  • Miscellaneous

    • Chemical Class:

      A quassinoid isolated from <ital>Brucea antidysenterica</ital> and has been shown to exhibit <ital>in vitro</ital> cytotoxicity towards several human tumour cell lines. ChEBI CHEBI:65528
      A quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. ChEBI CHEBI:65528

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

Density: 1.4±0.1 g/cm3
Boiling Point: 728.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.4±6.0 kJ/mol
Flash Point: 238.4±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: 3.64
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.60
ACD/KOC (pH 5.5): 679.87
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 58.99
ACD/KOC (pH 7.4): 630.57
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