ChemSpider 2D Image | 2-Methoxy-4-[(6R)-2-methyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]phenyl beta-D-glucopyranosiduronic acid | C28H29N3O10

2-Methoxy-4-[(6R)-2-methyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC28H29N3O10
  • Average mass567.544 Da
  • Monoisotopic mass567.185303 Da
  • ChemSpider ID114811154

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

2-Methoxy-4-[(6R)-2-methyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-Methoxy-4-[(6R)-2-methyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 2-méthoxy-4-[(6R)-2-méthyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]phényle [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 6-[4-(β-D-glucopyranuronosyloxy)-3-methoxyphenyl]-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 921.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 510.8±34.3 °C
Index of Refraction: 1.746
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 98.1±5.0 dyne/cm
Molar Volume: 347.5±5.0 cm3

Click to predict properties on the Chemicalize site


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