ChemSpider 2D Image | (3beta,5beta,19E)-19-{[4-(2-Furyl)-2-butanyl]imino}-3,5,14-trihydroxycard-20(22)-enolide | C31H43NO6

(3β,5β,19E)-19-{[4-(2-Furyl)-2-butanyl]imino}-3,5,14-trihydroxycard-20(22)-enolide

  • Molecular FormulaC31H43NO6
  • Average mass525.676 Da
  • Monoisotopic mass525.309021 Da
  • ChemSpider ID17468914

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,5β,19E)-19-{[4-(2-Furyl)-2-butanyl]imino}-3,5,14-trihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,19E)-19-{[4-(2-Furyl)-2-butanyl]imino}-3,5,14-trihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,19E)-19-{[4-(2-Furyl)-2-butanyl]imino}-3,5,14-trihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 19-[[3-(2-furanyl)-1-methylpropyl]imino]-3,5,14-trihydroxy-, (3β,5β,19E)- [ACD/Index Name]
4-((3S,5S,8R,9S,10R,13R,14S,17R)-10-((E)-((4-(furan-2-yl)butan-2-yl)imino)methyl)-3,5,14-trihydroxy-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
883152-21-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 713.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 385.5±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 141.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 15.53
    ACD/KOC (pH 5.5): 133.22
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 124.66
    ACD/KOC (pH 7.4): 1069.26
    Polar Surface Area: 112 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 386.4±7.0 cm3

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