ChemSpider 2D Image | (1alpha,9alpha,10alpha,13alpha,14alpha,16alpha)-20-Ethyl-7,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate | C32H44N2O9

(1α,9α,10α,13α,14α,16α)-20-Ethyl-7,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate

  • Molecular FormulaC32H44N2O9
  • Average mass600.700 Da
  • Monoisotopic mass600.304688 Da
  • ChemSpider ID88298327

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1α,9α,10α,13α,14α,16α)-20-Ethyl-7,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
(1α,9α,10α,13α,14α,16α)-20-Ethyl-7,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de (1α,9α,10α,13α,14α,16α)-20-éthyl-7,8,9-trihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, (1α,9α,10α,13α,14α,16α)-20-ethyl-7,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl ester [ACD/Index Name]
83685-20-5 [RN]
Puberanidine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 758.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.8±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 63.99
ACD/KOC (pH 5.5): 633.80
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.94
ACD/KOC (pH 7.4): 821.44
Polar Surface Area: 147 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 429.2±5.0 cm3

Click to predict properties on the Chemicalize site


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