ChemSpider 2D Image | 2-Hydroxy-4-methyl-5-[(6R,12aR)-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-Hydroxy-4-methyl-5-[(6R,12aR)-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 ID114811207

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2-Hydroxy-4-methyl-5-[(6R,12aR)-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-Hydroxy-4-methyl-5-[(6R,12aR)-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-hydroxy-4-méthyl-5-[(6R,12aR)-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-[5-(β-D-glucopyranuronosyloxy)-4-hydroxy-2-methylphenyl]-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R,12aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 959.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.4±3.0 kJ/mol
Flash Point: 534.1±34.3 °C
Index of Refraction: 1.771
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -1.97
ACD/LogD (pH 5.5): -3.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 107.2±5.0 dyne/cm
Molar Volume: 338.4±5.0 cm3

Click to predict properties on the Chemicalize site


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