ChemSpider 2D Image | (1alpha,5xi,7beta,10xi,14alpha,16beta)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate | C30H42N2O7

(1α,5ξ,7β,10ξ,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate

  • Molecular FormulaC30H42N2O7
  • Average mass542.664 Da
  • Monoisotopic mass542.299194 Da
  • ChemSpider ID28942728

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(1α,5ξ,7β,10ξ,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate [ACD/IUPAC Name]
(1α,5ξ,7β,10ξ,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-aminobenzoat [German] [ACD/IUPAC Name]
2-Aminobenzoate de (1α,5ξ,7β,10ξ,14α,16β)-20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,5ξ,7β,10ξ,14α,16β)- [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: 650.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 347.5±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 30.77
ACD/KOC (pH 5.5): 301.27
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.81
ACD/KOC (pH 7.4): 830.19
Polar Surface Area: 124 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 399.4±5.0 cm3

Click to predict properties on the Chemicalize site


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