ChemSpider 2D Image | 11-Cyclopropyl-4-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl beta-L-glucopyranosiduronic acid | C21H22N4O8

11-Cyclopropyl-4-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl β-L-glucopyranosiduronic acid

  • Molecular FormulaC21H22N4O8
  • Average mass458.421 Da
  • Monoisotopic mass458.143768 Da
  • ChemSpider ID30778632

  • 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-8-yl β-L-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-8-yl-β-L-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-cyclopropyl-8-(β-L-glucopyranuronosyloxy)-5,11-dihydro-4-methyl- [ACD/Index Name]
Acide β-L-glucopyranosiduronique de 11-cyclopropyl-4-méthyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazépin-8-yle [French] [ACD/IUPAC Name]
(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
8-Hydroxynevirapine glucuronide

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 764.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.717
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 98.5±3.0 dyne/cm
Molar Volume: 277.8±3.0 cm3

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