ChemSpider 2D Image | N-[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-5-Acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-2,4-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-4,5,6-trih ydroxytetrahydro-2H-pyran-3-yl]acetamide (non-preferred name) | C22H37N3O16

N-[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-5-Acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-2,4-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-4,5,6-trih ydroxytetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)

  • Molecular FormulaC22H37N3O16
  • Average mass599.540 Da
  • Monoisotopic mass599.217407 Da
  • ChemSpider ID68911823

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

N-[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-5-Acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-2,4-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-4,5,6-trih ydroxytetrahydro-2H-pyran-3-yl]acetamid (non-preferred name) [German] [ACD/IUPAC Name]
N-[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-5-Acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-2,4-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-4,5,6-trih ydroxytetrahydro-2H-pyran-3-yl]acetamide (non-preferred name) [ACD/IUPAC Name]
N-[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-5-Acétamido-6-{[(2R,3S,4R,5R,6R)-5-acétamido-4,6-dihydroxy-2-(hydroxyméthyl)tétrahydro-2H-pyran-3-yl]oxy}-2,4-dihydroxytétrahydro-2H-pyran-3-yl]oxy}-4,5,6-trih ydroxytétrahydro-2H-pyran-3-yl]acétamide (non-preferred name) [French] [ACD/IUPAC Name]
1398-61-4 [RN]
Chitin [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1131.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 188.4±6.0 kJ/mol
Flash Point: 638.1±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 295 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 93.1±5.0 dyne/cm
Molar Volume: 363.9±5.0 cm3

Click to predict properties on the Chemicalize site


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