ChemSpider 2D Image | (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol | C25H41NO9

(1α,3α,6α,14α,15α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol

  • Molecular FormulaC25H41NO9
  • Average mass499.594 Da
  • Monoisotopic mass499.278137 Da
  • ChemSpider ID28945118

  • 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)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-3,8,13,14,15-pentol [German] [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-20-Éthyl-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitane-3,8,13,14,15-pentol [French] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,6α,14α,15α,16β)- [ACD/Index Name]
509-20-6 [RN]
ACONINE

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 626.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±6.0 kJ/mol
    Flash Point: 332.4±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 123.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -1.63
    ACD/LogD (pH 5.5): -1.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.55
    ACD/LogD (pH 7.4): -0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.63
    Polar Surface Area: 141 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 68.6±5.0 dyne/cm
    Molar Volume: 351.0±5.0 cm3

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