ChemSpider 2D Image | 2-{4-[({(1R,2R,4S)-4-(Aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl}oxy)carbonyl]-2,6-dihydroxybenzoyl}-3-hydroxybenzoic acid | C28H26N2O10

2-{4-[({(1R,2R,4S)-4-(Aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl}oxy)carbonyl]-2,6-dihydroxybenzoyl}-3-hydroxybenzoic acid

  • Molecular FormulaC28H26N2O10
  • Average mass550.513 Da
  • Monoisotopic mass550.158752 Da
  • ChemSpider ID8568231

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-{4-[({(1R,2R,4S)-4-(Aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl}oxy)carbonyl]-2,6-dihydroxybenzoyl}-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-{4-[({(1R,2R,4S)-4-(Aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl}oxy)carbonyl]-2,6-dihydroxybenzoyl}-3-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-{4-[({(1R,2R,4S)-4-(aminométhyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl}oxy)carbonyl]-2,6-dihydroxybenzoyl}-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-, 1-[(1R,2R,4S)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] ester [ACD/Index Name]
4-(2-Carboxy-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid (1R,2R,4S)-4-aminomethyl-2-(4-hydroxy-benzoylamino)-cyclopentyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL307708/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 876.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 483.9±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.37
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 101.6±5.0 dyne/cm
Molar Volume: 343.2±5.0 cm3

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