ChemSpider 2D Image | 1-O-({trans-4-[4-(6-Carbamoyl-3,5-dimethyl-2-pyrazinyl)phenyl]cyclohexyl}acetyl)-beta-D-glucopyranuronic acid | C27H33N3O9

1-O-({trans-4-[4-(6-Carbamoyl-3,5-dimethyl-2-pyrazinyl)phenyl]cyclohexyl}acetyl)-β-D-glucopyranuronic acid

  • Molecular FormulaC27H33N3O9
  • Average mass543.566 Da
  • Monoisotopic mass543.221680 Da
  • ChemSpider ID28663642

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-O-({trans-4-[4-(6-Carbamoyl-3,5-dimethyl-2-pyrazinyl)phenyl]cyclohexyl}acetyl)-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-({trans-4-[4-(6-Carbamoyl-3,5-dimethyl-2-pyrazinyl)phenyl]cyclohexyl}acetyl)-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-(2-{trans-4-[4-(6-carbamoyl-3,5-diméthyl-2-pyrazinyl)phényl]cyclohexyl}acétyl)-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-[2-[trans-4-[4-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]cyclohexyl]acetate] [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 713.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 385.3±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.79
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 372.4±5.0 cm3

Click to predict properties on the Chemicalize site


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