ChemSpider 2D Image | (14alpha,16beta)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate | C35H49NO10

(14α,16β)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

  • Molecular FormulaC35H49NO10
  • Average mass643.764 Da
  • Monoisotopic mass643.335632 Da
  • ChemSpider ID64863067

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(14α,16β)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(14α,16β)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (14α,16β)-8-acétoxy-20-éthyl-13-hydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-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: 688.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 370.0±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 166.5±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 13.80
    ACD/KOC (pH 5.5): 146.34
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.53
    ACD/KOC (pH 7.4): 663.05
    Polar Surface Area: 122 Å2
    Polarizability: 66.0±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 494.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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