ChemSpider 2D Image | (1alpha,2alpha,3alpha,5xi,7alpha,9xi,11alpha,13alpha)-3,7-Diacetoxy-2,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate | C38H44O12

(1α,2α,3α,5ξ,7α,9ξ,11α,13α)-3,7-Diacetoxy-2,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID8162752

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1α,2α,3α,5ξ,7α,9ξ,11α,13α)-3,7-bis(acetyloxy)-2,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate
(1α,2α,3α,5ξ,7α,9ξ,11α,13α)-3,7-Diacetoxy-2,8,20-trihydroxy-14-oxopimar-15-en-1,11-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1α,2α,3α,5ξ,7α,9ξ,11α,13α)-3,7-Diacetoxy-2,8,20-trihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate [ACD/IUPAC Name]
1(2H)-Phenanthrenone, 7,10-bis(acetyloxy)-4,5-bis(benzoyloxy)-2-ethenyldodecahydro-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-, (2R,4R,4bS,5R,6S,7S,10R,10aR)- [ACD/Index Name]
Dibenzoate de (1α,2α,3α,5ξ,7α,9ξ,11α,13α)-3,7-diacétoxy-2,8,20-trihydroxy-14-oxopimar-15-ène-1,11-diyle [French] [ACD/IUPAC Name]
(2S,3S,4R,4aS,5R,7R,8aR,9R)-2,9-bis(acetyloxy)-5-(benzoyloxy)-7-ethenyl-3,8a-dihydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL333406/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 236.0±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: 2
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4714.43
ACD/KOC (pH 5.5): 14826.29
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4712.50
ACD/KOC (pH 7.4): 14820.25
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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