ChemSpider 2D Image | (1beta,2alpha,3beta,5xi)-1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid | C30H48O6

(1β,2α,3β,5ξ)-1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid

  • Molecular FormulaC30H48O6
  • Average mass504.698 Da
  • Monoisotopic mass504.345093 Da
  • ChemSpider ID58801759

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1β,2α,3β,5ξ)-1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(1β,2α,3β,5ξ)-1,2,3,19-Tetrahydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (1β,2α,3β,5ξ)-1,2,3,19-tétrahydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 1,2,3,19-tetrahydroxy-, (1β,2α,3β,5ξ)- [ACD/Index Name]
(1R,2R,4aS,6aS,6bR,10R,11S,12S,12aR,12bS,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
1,2,3,19-Tetrahydroxy-12-ursen-28-oic acid
113558-03-5 [RN]
MFCD28144867

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 619.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±6.0 kJ/mol
    Flash Point: 342.2±28.0 °C
    Index of Refraction: 1.591
    Molar Refractivity: 138.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 3
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 475.33
    ACD/KOC (pH 5.5): 1396.39
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 7.54
    ACD/KOC (pH 7.4): 22.16
    Polar Surface Area: 118 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 408.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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