ChemSpider 2D Image | 11-Cyclopropyl-4-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-2-yl beta-D-glucopyranosiduronic acid | C21H22N4O8

11-Cyclopropyl-4-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-2-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H22N4O8
  • Average mass458.421 Da
  • Monoisotopic mass458.143768 Da
  • ChemSpider ID30778582

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

11-Cyclopropyl-4-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-2-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
11-Cyclopropyl-4-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-2-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-cyclopropyl-2-(β-D-glucopyranuronosyloxy)-5,11-dihydro-4-methyl- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 11-cyclopropyl-4-méthyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazépin-2-yle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-6-({2-cyclopropyl-10-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
2-Hydroxynevirapine glucuronide

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

Density: 1.8±0.1 g/cm3
Boiling Point: 869.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.4±3.0 kJ/mol
Flash Point: 479.6±37.1 °C
Index of Refraction: 1.812
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 82.8±7.0 dyne/cm
Molar Volume: 248.4±7.0 cm3

Click to predict properties on the Chemicalize site


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