ChemSpider 2D Image | Pyroaconitine | C32H43NO9

Pyroaconitine

  • Molecular FormulaC32H43NO9
  • Average mass585.685 Da
  • Monoisotopic mass585.293762 Da
  • ChemSpider ID10211301
  • defined stereocentres - 13 of 14 defined stereocentres


More details:






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

(1α,3α,6α,14α,16β)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,16β)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitan-15-one, 14-(benzoyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,6α,14α,16β)- [ACD/Index Name]
Benzoate de (1α,3α,6α,14α,16β)-20-éthyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-15-oxoaconitan-14-yle [French] [ACD/IUPAC Name]
Pyroaconitine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 692.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.5±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 150.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 24.09
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.98
ACD/KOC (pH 7.4): 188.48
Polar Surface Area: 124 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 432.7±5.0 cm3

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