ChemSpider 2D Image | Bulleyaconitine A | C35H49NO9

Bulleyaconitine A

  • Molecular FormulaC35H49NO9
  • Average mass627.765 Da
  • Monoisotopic mass627.340759 Da
  • ChemSpider ID24534062

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,6α,7β,14α,16β)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate [ACD/IUPAC Name]
(1α,6α,7β,14α,16β)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl-acetat [German] [ACD/IUPAC Name]
107668-79-1 [RN]
Acétate de (1α,6α,7β,14α,16β)-20-éthyl-13-hydroxy-1,6,16-triméthoxy-14-(4-méthoxybenzoyl)-4-(méthoxyméthyl)aconitan-8-yle [French] [ACD/IUPAC Name]
Bulleyaconitine A
Methanone, [(1α,6α,7β,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl](4-methoxyphenyl)- [ACD/Index Name]
(3S,6S,6aS,7R,7aR,8R,9R,10S,11aR,12S,12aR,13R,14R)-1-ethyl-9-hydroxy-6,10,13-trimethoxy-8-(4-methoxybenzoyl)-3-(methoxymethyl)tetradecahydro-11aH-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-11a-yl acetate
[(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-Ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
[107668-79-1] [RN]
MFCD01714791 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 690.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.3±3.0 kJ/mol
    Flash Point: 371.7±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 164.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 4.77
    ACD/KOC (pH 5.5): 61.62
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 30.45
    ACD/KOC (pH 7.4): 393.34
    Polar Surface Area: 113 Å2
    Polarizability: 65.3±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 488.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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