ChemSpider 2D Image | N,O-DIDESMETHYLVENLAFAXINE-GLUCURONIDE | C21H31NO8

N,O-DIDESMETHYLVENLAFAXINE-GLUCURONIDE

  • Molecular FormulaC21H31NO8
  • Average mass425.473 Da
  • Monoisotopic mass425.204956 Da
  • ChemSpider ID32700206

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1021933-99-2 [RN]
4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenyl β-D-glucopyranosiduronic acid
4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-[1-(1-hydroxycyclohexyl)-2-(méthylamino)éthyl]phényle [French] [ACD/IUPAC Name]
N,O-DIDESMETHYLVENLAFAXINE-GLUCURONIDE
β-D-Glucopyranosiduronic acid, 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenyl [ACD/Index Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid
N,O-Didesmethylvenlafaxine glucuronide

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

1H23L3816Q [DBID]
UNII:1H23L3816Q [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 362.0±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 303.5±3.0 cm3

Click to predict properties on the Chemicalize site


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