ChemSpider 2D Image | ACETYLACONITINE | C36H49NO12

ACETYLACONITINE

  • Molecular FormulaC36H49NO12
  • Average mass687.774 Da
  • Monoisotopic mass687.325500 Da
  • ChemSpider ID10226901

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1α,3α,6α,14α,15α,16β)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
77181-26-1 [RN]
ACETYLACONITINE
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1α,3α,6α,14α,15α,16β)- [ACD/Index Name]
Benzoate de (1α,3α,6α,14α,15α,16β)-3,8-diacétoxy-20-éthyl-13,15-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
[77181-26-1] [RN]
3-Acetylaconitine
MFCD01673466

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 715.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±3.0 kJ/mol
    Flash Point: 386.8±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 172.7±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 18.14
    ACD/KOC (pH 5.5): 256.33
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.75
    ACD/KOC (pH 7.4): 335.63
    Polar Surface Area: 160 Å2
    Polarizability: 68.5±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 505.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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