ChemSpider 2D Image | (1alpha,6alpha,14alpha,16beta,17S)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol | C24H39NO6

(1α,6α,14α,16β,17S)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol

  • Molecular FormulaC24H39NO6
  • Average mass437.570 Da
  • Monoisotopic mass437.277740 Da
  • ChemSpider ID44750671

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1α,6α,14α,16β,17S)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitan-1,8,14-triol [German] [ACD/IUPAC Name]
(1α,6α,14α,16β,17S)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol [ACD/IUPAC Name]
(1α,6α,14α,16β,17S)-20-Éthyl-6,16-diméthoxy-4-(méthoxyméthyl)aconitane-1,8,14-triol [French] [ACD/IUPAC Name]
Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,14α,16β,17S)- [ACD/Index Name]
20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol [ACD/IUPAC Name]
466-26-2 [RN]
bullatine B

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 578.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±6.0 kJ/mol
    Flash Point: 303.5±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.69
    ACD/LogD (pH 5.5): -1.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.35
    Polar Surface Area: 92 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 333.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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