ChemSpider 2D Image | (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-Hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C29H44O3

(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-Hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC29H44O3
  • Average mass440.658 Da
  • Monoisotopic mass440.329041 Da
  • ChemSpider ID28425454

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-Hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylen-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-Hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylene-, (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)- [ACD/Index Name]
Acide (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentaméthyl-2-méthylène-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]
[104777-61-9] [RN]
104777-61-9 [RN]
3-epiakebonoic acid
3α-Akebonoic acid
MFCD20260963

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±6.0 kJ/mol
    Flash Point: 304.5±26.6 °C
    Index of Refraction: 1.567
    Molar Refractivity: 128.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 8.32
    ACD/LogD (pH 5.5): 6.86
    ACD/BCF (pH 5.5): 54605.70
    ACD/KOC (pH 5.5): 43797.51
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 859.36
    ACD/KOC (pH 7.4): 689.27
    Polar Surface Area: 58 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 46.2±5.0 dyne/cm
    Molar Volume: 393.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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