ChemSpider 2D Image | (3xi,5beta,7beta,9alpha,10beta,13alpha)-4,10,13-Triacetoxy-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate | C33H42O12

(3ξ,5β,7β,9α,10β,13α)-4,10,13-Triacetoxy-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID29767255

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3ξ,5β,7β,9α,10β,13α)-4,10,13-Triacetoxy-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(3ξ,5β,7β,9α,10β,13α)-4,10,13-Triacetoxy-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12bS)- [ACD/Index Name]
Benzoate de (3ξ,5β,7β,9α,10β,13α)-4,10,13-triacétoxy-1,7,9-trihydroxy-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 704.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.2±3.0 kJ/mol
    Flash Point: 217.6±26.4 °C
    Index of Refraction: 1.594
    Molar Refractivity: 156.7±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.38
    ACD/KOC (pH 5.5): 542.46
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.38
    ACD/KOC (pH 7.4): 542.45
    Polar Surface Area: 175 Å2
    Polarizability: 62.1±0.5 10-24cm3
    Surface Tension: 61.3±5.0 dyne/cm
    Molar Volume: 461.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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