ChemSpider 2D Image | Methyl (1beta,11beta,12alpha,15beta)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C27H36O11

Methyl (1β,11β,12α,15β)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID24688769

  • 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-(Hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (1β,11β,12α,15β)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(1β,11β,12α,15β)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methyl ester, (1β,11β,12α,15β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 718.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.0±6.0 kJ/mol
Flash Point: 236.7±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: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.49
ACD/KOC (pH 5.5): 291.67
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.49
ACD/KOC (pH 7.4): 291.65
Polar Surface Area: 166 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 379.3±5.0 cm3

Click to predict properties on the Chemicalize site


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