ChemSpider 2D Image | [(1alpha,5xi,9xi,10xi,13xi,14alpha,16beta)-20-Ethyl-1-hydroxy-8,14,16-trimethoxyaconitan-4-yl]methyl 2-methoxybenzoate | C32H45NO7

[(1α,5ξ,9ξ,10ξ,13ξ,14α,16β)-20-Ethyl-1-hydroxy-8,14,16-trimethoxyaconitan-4-yl]methyl 2-methoxybenzoate

  • Molecular FormulaC32H45NO7
  • Average mass555.702 Da
  • Monoisotopic mass555.319580 Da
  • ChemSpider ID8944443

  • defined stereocentres - 6 of 12 defined stereocentres

More details:

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

[(1α,5ξ,9ξ,10ξ,13ξ,14α,16β)-20-Ethyl-1-hydroxy-8,14,16-trimethoxyaconitan-4-yl]methyl 2-methoxybenzoate [ACD/IUPAC Name]
[(1α,5ξ,9ξ,10ξ,13ξ,14α,16β)-20-Ethyl-1-hydroxy-8,14,16-trimethoxyaconitan-4-yl]methyl-2-methoxybenzoat [German] [ACD/IUPAC Name]
2-Méthoxybenzoate de [(1α,5ξ,9ξ,10ξ,13ξ,14α,16β)-20-éthyl-1-hydroxy-8,14,16-triméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, [(1α,5ξ,9ξ,10ξ,13ξ,14α,16β)-20-ethyl-1-hydroxy-8,14,16-trimethoxyaconitan-4-yl]methyl ester [ACD/Index 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: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 12.24
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 61.99
ACD/KOC (pH 7.4): 522.69
Polar Surface Area: 87 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

Click to predict properties on the Chemicalize site


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