ChemSpider 2D Image | (1alpha,7beta,14alpha,16beta)-8,9-Diacetoxy-20-ethyl-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate | C36H48N2O10

(1α,7β,14α,16β)-8,9-Diacetoxy-20-ethyl-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate

  • Molecular FormulaC36H48N2O10
  • Average mass668.774 Da
  • Monoisotopic mass668.330872 Da
  • ChemSpider ID31117662

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1α,7β,14α,16β)-8,9-Diacetoxy-20-ethyl-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
(1α,7β,14α,16β)-8,9-Diacetoxy-20-ethyl-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de (1α,7β,14α,16β)-8,9-diacétoxy-20-éthyl-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, (1α,7β,14α,16β)-8,9-bis(acetyloxy)-20-ethyl-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: 1.3±0.1 g/cm3
Boiling Point: 735.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.5±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 171.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 206.46
ACD/KOC (pH 5.5): 1486.55
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.89
ACD/KOC (pH 7.4): 1835.27
Polar Surface Area: 139 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 507.3±5.0 cm3

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