ChemSpider 2D Image | 3,5-Dihydroxy-4-[2-hydroxy-6-({4-[(4-hydroxybenzoyl)oxy]-3-azepanyl}carbamoyl)benzoyl]benzoic acid | C28H26N2O10

3,5-Dihydroxy-4-[2-hydroxy-6-({4-[(4-hydroxybenzoyl)oxy]-3-azepanyl}carbamoyl)benzoyl]benzoic acid

  • Molecular FormulaC28H26N2O10
  • Average mass550.513 Da
  • Monoisotopic mass550.158752 Da
  • ChemSpider ID8206024

More details:

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

3,5-Dihydroxy-4-[2-hydroxy-6-({4-[(4-hydroxybenzoyl)oxy]-3-azepanyl}carbamoyl)benzoyl]benzoesäure [German] [ACD/IUPAC Name]
3,5-Dihydroxy-4-[2-hydroxy-6-({4-[(4-hydroxybenzoyl)oxy]-3-azepanyl}carbamoyl)benzoyl]benzoic acid [ACD/IUPAC Name]
Acide 3,5-dihydroxy-4-[2-hydroxy-6-({4-[(4-hydroxybenzoyl)oxy]-3-azépanyl}carbamoyl)benzoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-(((hexahydro-4-((4-hydroxybenzoyl)oxy)-1H-azepin-3-yl)amino)carbonyl)-6-hydroxybenzoyl)-3,5-dihydroxy-
Benzoic acid, 4-[2-[[[hexahydro-4-[(4-hydroxybenzoyl)oxy]-1H-azepin-3-yl]amino]carbonyl]-6-hydroxybenzoyl]-3,5-dihydroxy- [ACD/Index Name]
63590-19-2 [RN]
balanol

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

Density: 1.6±0.1 g/cm3
Boiling Point: 802.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 439.2±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: 6.11
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 9.01
ACD/KOC (pH 5.5): 31.88
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.02
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

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