ChemSpider 2D Image | (1alpha,3beta,5beta,11alpha)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide | C29H44O12

(1α,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide

  • Molecular FormulaC29H44O12
  • Average mass584.653 Da
  • Monoisotopic mass584.283264 Da
  • ChemSpider ID22875149

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1α,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide [ACD/IUPAC Name]
(1α,3β,5β,11α)-3-[(6-Desoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(1α,3β,5β,11α)-3-[(6-Désoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, (1α,3β,5β,11α)- [ACD/Index Name]
191158-93-7 [RN]
3-[(1S,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 838.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 138.6±6.0 kJ/mol
    Flash Point: 272.9±27.8 °C
    Index of Refraction: 1.655
    Molar Refractivity: 141.2±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 8
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 3
    ACD/LogP: -1.64
    ACD/LogD (pH 5.5): -1.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.28
    ACD/LogD (pH 7.4): -1.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.28
    Polar Surface Area: 207 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 83.8±5.0 dyne/cm
    Molar Volume: 384.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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