ChemSpider 2D Image | 11-(2-Hydroxycyclopropyl)-4-methyl-11H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-yl D-glucopyranosiduronic acid | C21H22N4O8

11-(2-Hydroxycyclopropyl)-4-methyl-11H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-yl D-glucopyranosiduronic acid

  • Molecular FormulaC21H22N4O8
  • Average mass458.421 Da
  • Monoisotopic mass458.143768 Da
  • ChemSpider ID35031769

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

11-(2-Hydroxycyclopropyl)-4-methyl-11H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-yl D-glucopyranosiduronic acid [ACD/IUPAC Name]
11-(2-Hydroxycyclopropyl)-4-methyl-11H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-yl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide D-glucopyranosiduronique de 11-(2-hydroxycyclopropyl)-4-méthyl-11H-dipyrido[3,2-b:2',3'-e][1,4]diazépin-6-yle [French] [ACD/IUPAC Name]
D-Glucopyranosiduronic acid, 11-(2-hydroxycyclopropyl)-4-methyl-11H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-yl [ACD/Index Name]
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(2-hydroxycyclopropyl)-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0�,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl]oxy}oxane-2-carboxylic acid
12-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: 827.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.1±3.0 kJ/mol
Flash Point: 454.4±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: -0.49
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.49
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

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