ChemSpider 2D Image | (1alpha,3alpha,6beta,13alpha,14alpha,15alpha,16alpha)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C33H45NO11

(1α,3α,6β,13α,14α,15α,16α)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate

  • Molecular FormulaC33H45NO11
  • Average mass631.711 Da
  • Monoisotopic mass631.299255 Da
  • ChemSpider ID64858139

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

(1α,3α,6β,13α,14α,15α,16α)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6β,13α,14α,15α,16α)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,3α,6β,13α,14α,15α,16α)- [ACD/Index Name]
Benzoate de (1α,3α,6β,13α,14α,15α,16α)-8-acétoxy-3,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]
2752-64-9 [RN]
mesaconitine
MFCD00210528

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 708.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 382.4±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 158.5±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 63.52
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.97
    ACD/KOC (pH 7.4): 109.46
    Polar Surface Area: 153 Å2
    Polarizability: 62.8±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 452.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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