ChemSpider 2D Image | Methyl (9xi,11beta,15beta)-3,11,12-triacetoxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C32H38O14

Methyl (9ξ,11β,15β)-3,11,12-triacetoxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC32H38O14
  • Average mass646.636 Da
  • Monoisotopic mass646.226135 Da
  • ChemSpider ID114724711

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(9ξ,11β,15β)-3,11,12-Triacétoxy-15-[(3-méthyl-2-butenoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (9ξ,11β,15β)-3,11,12-triacetoxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(9ξ,11β,15β)-3,11,12-triacetoxy-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, 3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (9ξ,11β,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: 745.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 307.6±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 152.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.96
ACD/KOC (pH 5.5): 1460.12
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.96
ACD/KOC (pH 7.4): 1460.12
Polar Surface Area: 184 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 468.3±5.0 cm3

Click to predict properties on the Chemicalize site


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