ChemSpider 2D Image | (5xi,8xi,9xi,16beta,17xi)-3-Acetoxy-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C36H51NO11

(5ξ,8ξ,9ξ,16β,17ξ)-3-Acetoxy-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC36H51NO11
  • Average mass673.790 Da
  • Monoisotopic mass673.346191 Da
  • ChemSpider ID32697111

  • defined stereocentres - 3 of 15 defined stereocentres

More details:

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

(5ξ,8ξ,9ξ,16β,17ξ)-3-Acetoxy-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(5ξ,8ξ,9ξ,16β,17ξ)-3-Acetoxy-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,13,14,15-tetrol, 8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3-acetate 14-benzoate, (5ξ,8ξ,9ξ,16β,17ξ)- [ACD/Index Name]
Benzoate de (5ξ,8ξ,9ξ,16β,17ξ)-3-acétoxy-8-éthoxy-20-éthyl-13,15-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
(1?,3?,5ξ,6α,9ξ,10α,14α,15α,16β,17β)-3-(acetyloxy)-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(me
96562-88-8 [RN]
Szechenyine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 711.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.2±3.0 kJ/mol
    Flash Point: 383.8±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 172.6±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 119.13
    ACD/KOC (pH 5.5): 942.94
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.00
    ACD/KOC (pH 7.4): 1440.54
    Polar Surface Area: 142 Å2
    Polarizability: 68.4±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 509.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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