ChemSpider 2D Image | (3beta,5xi,9xi,18alpha)-3-Acetoxy-11-oxoolean-12-en-30-oic acid | C32H48O5

(3β,5ξ,9ξ,18α)-3-Acetoxy-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC32H48O5
  • Average mass512.721 Da
  • Monoisotopic mass512.350159 Da
  • ChemSpider ID17466762

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18α)-3-Acetoxy-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,18α)-3-Acetoxy-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,18α)-3-acétoxy-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-(acetyloxy)-11-oxo-, (3β,5ξ,9ξ,18α)- [ACD/Index Name]
(2S,4aS,6aS,6bR,10S,12aS,14bS)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
(2S,4aS,6aS,6bR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
479191-95-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 597.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±6.0 kJ/mol
    Flash Point: 183.1±23.6 °C
    Index of Refraction: 1.551
    Molar Refractivity: 143.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 7.47
    ACD/LogD (pH 5.5): 6.46
    ACD/BCF (pH 5.5): 29917.58
    ACD/KOC (pH 5.5): 31769.99
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 474.23
    ACD/KOC (pH 7.4): 503.59
    Polar Surface Area: 81 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 449.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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