ChemSpider 2D Image | (1alpha,5beta,7alpha,8alpha,9beta,10alpha,12alpha,13alpha,14R)-1,7,14-Trihydroxy-15-oxokaur-16-en-12-yl acetate | C22H32O6

(1α,5β,7α,8α,9β,10α,12α,13α,14R)-1,7,14-Trihydroxy-15-oxokaur-16-en-12-yl acetate

  • Molecular FormulaC22H32O6
  • Average mass392.486 Da
  • Monoisotopic mass392.219879 Da
  • ChemSpider ID24694318

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1α,5β,7α,8α,9β,10α,12α,13α,14R)-1,7,14-Trihydroxy-15-oxokaur-16-en-12-yl acetate [ACD/IUPAC Name]
(1α,5β,7α,8α,9β,10α,12α,13α,14R)-1,7,14-Trihydroxy-15-oxokaur-16-en-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1α,5β,7α,8α,9β,10α,12α,13α,14R)-1,7,14-trihydroxy-15-oxokaur-16-én-12-yle [French] [ACD/IUPAC Name]
[(1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
[78536-36-4] [RN]
78536-36-4 [RN]
Excisanin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470766/
MFCD17214883

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±6.0 kJ/mol
    Flash Point: 187.9±23.6 °C
    Index of Refraction: 1.576
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.31
    ACD/KOC (pH 5.5): 171.90
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.31
    ACD/KOC (pH 7.4): 171.90
    Polar Surface Area: 104 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 307.4±5.0 cm3

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