ChemSpider 2D Image | balanol | C28H26N2O10

balanol

  • Molecular FormulaC28H26N2O10
  • Average mass550.513 Da
  • Monoisotopic mass550.158752 Da
  • ChemSpider ID4450040

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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(-)-Balanol
2-{2,6-Dihydroxy-4-[({(3R,4R)-3-[(4-hydroxybenzoyl)amino]-4-azepanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-{2,6-Dihydroxy-4-[({(3R,4R)-3-[(4-hydroxybenzoyl)amino]-4-azepanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid [ACD/IUPAC Name]
2-{2,6-Dihydroxy-4-[({(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid
63590-19-2 [RN]
Acide 2-{2,6-dihydroxy-4-[({(3R,4R)-3-[(4-hydroxybenzoyl)amino]-4-azépanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
balanol
Benzoic acid, 4-(2-carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-, 1-[(3R,4R)-hexahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl] ester [ACD/Index Name]
()-balanol
167937-47-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 874.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 133.1±3.0 kJ/mol
    Flash Point: 482.4±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 137.5±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 7
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 4
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 4.32
    ACD/KOC (pH 5.5): 18.22
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    Polar Surface Area: 203 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 97.9±5.0 dyne/cm
    Molar Volume: 346.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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