ChemSpider 2D Image | 2-{2,6-Dihydroxy-4-[({(3S,4S)-3-[(4-hydroxybenzoyl)amino]-4-azepanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid | C28H26N2O10

2-{2,6-Dihydroxy-4-[({(3S,4S)-3-[(4-hydroxybenzoyl)amino]-4-azepanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid

  • Molecular FormulaC28H26N2O10
  • Average mass550.513 Da
  • Monoisotopic mass550.158752 Da
  • ChemSpider ID8730074

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{2,6-Dihydroxy-4-[({(3S,4S)-3-[(4-hydroxybenzoyl)amino]-4-azepanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-{2,6-Dihydroxy-4-[({(3S,4S)-3-[(4-hydroxybenzoyl)amino]-4-azepanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid [ACD/IUPAC Name]
2-{2,6-dihydroxy-4-[({(3S,4S)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid
Acide 2-{2,6-dihydroxy-4-[({(3S,4S)-3-[(4-hydroxybenzoyl)amino]-4-azépanyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-, 1-[(3S,4S)-hexahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl] ester [ACD/Index Name]
4-(2-Carboxy-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid (3S,4S)-3-(4-hydroxy-benzoylamino)-azepan-4-yl ester

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

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