ChemSpider 2D Image | (1alpha,2alpha,3alpha,7alpha,11alpha,13alpha)-2,3,7-Triacetoxy-8-hydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate | C40H46O12

(1α,2α,3α,7α,11α,13α)-2,3,7-Triacetoxy-8-hydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate

  • Molecular FormulaC40H46O12
  • Average mass718.786 Da
  • Monoisotopic mass718.298950 Da
  • ChemSpider ID8162995

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1α,2α,3α,7α,11α,13α)-2,3,7-Triacetoxy-8-hydroxy-14-oxopimar-15-en-1,11-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1α,2α,3α,7α,11α,13α)-2,3,7-Triacetoxy-8-hydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate [ACD/IUPAC Name]
1(2H)-Phenanthrenone, 6,7,10-tris(acetyloxy)-4,5-bis(benzoyloxy)-2-ethenyldodecahydro-10a-hydroxy-2,4b,8,8-tetramethyl-, (2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)- [ACD/Index Name]
Dibenzoate de (1α,2α,3α,7α,11α,13α)-2,3,7-triacétoxy-8-hydroxy-14-oxopimar-15-ène-1,11-diyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 214.3±26.4 °C
Index of Refraction: 1.582
Molar Refractivity: 185.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 97353.02
ACD/KOC (pH 5.5): 129490.93
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 97317.54
ACD/KOC (pH 7.4): 129443.74
Polar Surface Area: 169 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 555.8±5.0 cm3

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