ChemSpider 2D Image | (1alpha,2alpha,3alpha,7alpha,11alpha,13alpha)-2,3-Diacetoxy-7,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate | C38H44O12

(1α,2α,3α,7α,11α,13α)-2,3-Diacetoxy-7,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID9193094
  • 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-Diacetoxy-7,8,20-trihydroxy-14-oxopimar-15-en-1,11-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1α,2α,3α,7α,11α,13α)-2,3-Diacetoxy-7,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate [ACD/IUPAC Name]
1(2H)-Phenanthrenone, 6,7-bis(acetyloxy)-4,5-bis(benzoyloxy)-2-ethenyldodecahydro-10,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-, (2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)- [ACD/Index Name]
Dibenzoate de (1α,2α,3α,7α,11α,13α)-2,3-diacétoxy-7,8,20-trihydroxy-14-oxopimar-15-ène-1,11-diyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 748.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 224.7±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 177.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8094.20
ACD/KOC (pH 5.5): 21830.35
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8092.27
ACD/KOC (pH 7.4): 21825.13
Polar Surface Area: 183 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 515.5±5.0 cm3

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