ChemSpider 2D Image | 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid | C40H46N4O17

3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC40H46N4O17
  • Average mass854.810 Da
  • Monoisotopic mass854.285767 Da
  • ChemSpider ID23112383

More details:

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

3-[5-(3-(2-carboxyethyl)-5-{3-(2-carboxyethyl)-5-[4-(2-carboxyethyl)-3-carboxymethyl-5-hydroxymethyl-1H-2-pyrrolylmethyl]-4-carboxymethyl-1H-2-pyrrolylmethyl}-4-carboxymethyl-1H-2-pyrrolylmethyl)-4-carboxymethyl-1H-3-pyrrolyl]propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL275267/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1135.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.3±3.0 kJ/mol
Flash Point: 640.6±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 205.8±0.3 cm3
#H bond acceptors: 21
#H bond donors: 13
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: -3.03
ACD/LogD (pH 5.5): -9.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 382 Å2
Polarizability: 81.6±0.5 10-24cm3
Surface Tension: 93.2±3.0 dyne/cm
Molar Volume: 540.3±3.0 cm3

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