ChemSpider 2D Image | [(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-Acetoxy-3,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-phenyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl acetate | C30H36O9

[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-Acetoxy-3,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-phenyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl acetate

  • Molecular FormulaC30H36O9
  • Average mass540.601 Da
  • Monoisotopic mass540.235962 Da
  • ChemSpider ID44210860

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-Acetoxy-3,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-phenyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl acetate [ACD/IUPAC Name]
[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-Acetoxy-3,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-phenyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl-acetat [German] [ACD/IUPAC Name]
2H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-11-one, 6-(acetyloxy)-4-[(acetyloxy)methyl]-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-3,12-dihydroxy-4,6a,12b-trimethyl-9-phenyl-, (3S,4R,4aR,6S,6aS,12R,12aS,12bS)- [ACD/Index Name]
Acétate de [(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-acétoxy-3,12-dihydroxy-4,6a,12b-triméthyl-11-oxo-9-phényl-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H,11H-benzo[f]pyrano[4,3-b]chromén-4-yl]méthyle [French] [ACD/IUPAC Name]
Phenylpyropene E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 673.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 216.6±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.12
ACD/KOC (pH 5.5): 1879.11
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.11
ACD/KOC (pH 7.4): 1879.04
Polar Surface Area: 129 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 405.3±5.0 cm3

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