ChemSpider 2D Image | (1beta,3alpha,5xi,6alpha,14alpha,15alpha,16beta)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C34H47NO11

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

  • Molecular FormulaC34H47NO11
  • Average mass645.737 Da
  • Monoisotopic mass645.314941 Da
  • ChemSpider ID21468844

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

(1β,3α,5ξ,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1β,3α,5ξ,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1β,3α,5ξ,6α,14α,15α,16β)- [ACD/Index Name]
Benzoate de (1β,3α,5ξ,6α,14α,15α,16β)-8-acétoxy-20-éthyl-3,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
(1?,3?,6?,14?,15?,16?)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol 8-acetate 14-benzoate
[302-27-2] [RN]
1217495-65-2 [RN]
206-121-7 [EINECS]
Acetylbenzoy laconine
Acetyl-Benzoyl-Aconine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 717.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.0±3.0 kJ/mol
    Flash Point: 387.6±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 163.1±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.03
    ACD/KOC (pH 5.5): 90.91
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.94
    ACD/KOC (pH 7.4): 179.47
    Polar Surface Area: 153 Å2
    Polarizability: 64.7±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 468.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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