ChemSpider 2D Image | quassimarin | C27H36O11

quassimarin

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID30791212

  • 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-acetoxy-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-acetoxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(2R)-2-Acétoxy-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]
59938-97-5 [RN]
Butanoic acid, 2-(acetyloxy)-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]
quassimarin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 727.9±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: 240.1±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.22
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.22
Polar Surface Area: 166 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 379.7±5.0 cm3

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