ChemSpider 2D Image | Butyl (11beta,12alpha,13beta,15beta)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C29H38O11

Butyl (11β,12α,13β,15β)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC29H38O11
  • Average mass562.605 Da
  • Monoisotopic mass562.241394 Da
  • ChemSpider ID9701751

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,13β,15β)-3,11,12-Trihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oate de butyle [French] [ACD/IUPAC Name]
Butyl (11β,12α,13β,15β)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Butyl-(11β,12α,13β,15β)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, butyl ester, (11β,12α,13β,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: 742.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.5±6.0 kJ/mol
Flash Point: 240.9±26.4 °C
Index of Refraction: 1.595
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.96
ACD/KOC (pH 5.5): 547.26
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.22
ACD/KOC (pH 7.4): 527.01
Polar Surface Area: 166 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 403.8±5.0 cm3

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