ChemSpider 2D Image | (1alpha,2alpha,3alpha,7alpha,13alpha)-7-Acetoxy-1,3,8-trihydroxy-11,14-dioxopimar-15-en-2-yl benzoate | C29H36O9

(1α,2α,3α,7α,13α)-7-Acetoxy-1,3,8-trihydroxy-11,14-dioxopimar-15-en-2-yl benzoate

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID9401367

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1α,2α,3α,7α,13α)-7-Acetoxy-1,3,8-trihydroxy-11,14-dioxopimar-15-en-2-yl benzoate [ACD/IUPAC Name]
(1α,2α,3α,7α,13α)-7-Acetoxy-1,3,8-trihydroxy-11,14-dioxopimar-15-en-2-yl-benzoat [German] [ACD/IUPAC Name]
1,4-Phenanthrenedione, 10-(acetyloxy)-6-(benzoyloxy)-2-ethenyldodecahydro-5,7,10a-trihydroxy-2,4b,8,8-tetramethyl-, (2R,4aR,4bS,5R,6S,7S,8aS,10R,10aR)- [ACD/Index Name]
Benzoate de (1α,2α,3α,7α,13α)-7-acétoxy-1,3,8-trihydroxy-11,14-dioxopimar-15-én-2-yle [French] [ACD/IUPAC Name]
(1α,2α,3α,7α,13α)-7-(acetyloxy)-1,3,8-trihydroxy-11,14-dioxopimar-15-en-2-yl benzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464115/
orthosiphonone C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 211.5±25.0 °C
Index of Refraction: 1.592
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.18
ACD/KOC (pH 5.5): 948.09
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.15
ACD/KOC (pH 7.4): 947.84
Polar Surface Area: 147 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 400.2±5.0 cm3

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