ChemSpider 2D Image | Hypaconitine | C33H45NO10

Hypaconitine

  • Molecular FormulaC33H45NO10
  • Average mass615.711 Da
  • Monoisotopic mass615.304321 Da
  • ChemSpider ID390339

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1α,6α,14α,15α,16β)-8-(acetyloxy)-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate
(1α,6α,14α,15α,16β)-8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,6α,14α,15α,16β)-8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
6900-87-4 [RN]
Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,6α,14α,15α,16β)- [ACD/Index Name]
Benzoate de (1α,6α,14α,15α,16β)-8-acétoxy-13,15-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]
Hypaconitine
(1a,6a,14a,15a,16b)1,6,16-Trimethoxy-4-(methoxymethyl)-20-methylaconitane-8,13,14,15-tetrol 8-acetate 14-benzoate
[6900-87-4] [RN]
MFCD11041032 [MDL number]

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

C08688 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 671.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 359.8±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 157.0±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 6.33
    ACD/KOC (pH 5.5): 92.47
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.59
    ACD/KOC (pH 7.4): 300.81
    Polar Surface Area: 133 Å2
    Polarizability: 62.2±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 454.4±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement