ChemSpider 2D Image | (1alpha,6alpha,14alpha,16beta)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate | C35H49NO9

(1α,6α,14α,16β)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate

  • Molecular FormulaC35H49NO9
  • Average mass627.765 Da
  • Monoisotopic mass627.340759 Da
  • ChemSpider ID28642874

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,6α,14α,16β)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate [ACD/IUPAC Name]
(1α,6α,14α,16β)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1α,6α,14α,16β)-20-éthyl-13-hydroxy-1,6,16-triméthoxy-14-(4-méthoxybenzoyl)-4-(méthoxyméthyl)aconitan-8-yle [French] [ACD/IUPAC Name]
Methanone, [(1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl](4-methoxyphenyl)- [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: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.7±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 164.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 61.62
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 30.45
ACD/KOC (pH 7.4): 393.34
Polar Surface Area: 113 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 488.2±5.0 cm3

Click to predict properties on the Chemicalize site


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