ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-Amino-2-carboxyethyl]-2-iodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) | C21H20I3NO10

(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-Amino-2-carboxyethyl]-2-iodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC21H20I3NO10
  • Average mass827.098 Da
  • Monoisotopic mass826.822083 Da
  • ChemSpider ID107444304

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-Amino-2-carboxyethyl]-2-iodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-Amino-2-carboxyethyl]-2-iodphenoxy}-2,6-diiodphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-amino-2-carboxyéthyl]-2-iodophénoxy}-2,6-diiodophénoxy)-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 4-[4-[(2S)-2-amino-2-carboxyethyl]-2-iodophenoxy]-2,6-diiodophenyl [ACD/Index Name]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 859.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 473.6±34.3 °C
Index of Refraction: 1.761
Molar Refractivity: 146.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 92.5±3.0 dyne/cm
Molar Volume: 355.0±3.0 cm3

Click to predict properties on the Chemicalize site


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