ChemSpider 2D Image | (1alpha,5xi,10xi,14alpha,16beta)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate | C32H44N2O8

(1α,5ξ,10ξ,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate

  • Molecular FormulaC32H44N2O8
  • Average mass584.700 Da
  • Monoisotopic mass584.309753 Da
  • ChemSpider ID21781475

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(1α,5ξ,10ξ,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
(1α,5ξ,10ξ,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de (1α,5ξ,10ξ,14α,16β)-20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, (1α,5ξ,10ξ,14α,16β)-20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 720.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.7±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 22.26
ACD/KOC (pH 5.5): 239.48
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.83
ACD/KOC (pH 7.4): 654.50
Polar Surface Area: 127 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 432.3±5.0 cm3

Click to predict properties on the Chemicalize site


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