ChemSpider 2D Image | (2S,9S,9aS)-1-(beta-D-Glucopyranosyl)-9-hydroxy-2-methyl-9-{[(1R,4R)-1-methyl-3,6-dioxo-1,3,4,6-tetrahydro-2H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-1,2,9,9a-tetrahydro-3H-imidazo[1,2-a]indol-3-one | C30H33N5O9

(2S,9S,9aS)-1-(β-D-Glucopyranosyl)-9-hydroxy-2-methyl-9-{[(1R,4R)-1-methyl-3,6-dioxo-1,3,4,6-tetrahydro-2H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-1,2,9,9a-tetrahydro-3H-imidazo[1,2-a]indol-3-one

  • Molecular FormulaC30H33N5O9
  • Average mass607.611 Da
  • Monoisotopic mass607.227844 Da
  • ChemSpider ID35516775

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,9S,9aS)-1-(β-D-Glucopyranosyl)-9-hydroxy-2-methyl-9-{[(1R,4R)-1-methyl-3,6-dioxo-1,3,4,6-tetrahydro-2H-pyrazino[2,1-b]chinazolin-4-yl]methyl}-1,2,9,9a-tetrahydro-3H-imidazo[1,2-a]indol-3-on [German] [ACD/IUPAC Name]
(2S,9S,9aS)-1-(β-D-Glucopyranosyl)-9-hydroxy-2-methyl-9-{[(1R,4R)-1-methyl-3,6-dioxo-1,3,4,6-tetrahydro-2H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-1,2,9,9a-tetrahydro-3H-imidazo[1,2-a]indol-3-one [ACD/IUPAC Name]
(2S,9S,9aS)-1-(β-D-Glucopyranosyl)-9-hydroxy-2-méthyl-9-{[(1R,4R)-1-méthyl-3,6-dioxo-1,3,4,6-tétrahydro-2H-pyrazino[2,1-b]quinazolin-4-yl]méthyl}-1,2,9,9a-tétrahydro-3H-imidazo[1,2-a]indol-3-one [French] [ACD/IUPAC Name]
3H-Imidazo[1,2-a]indol-3-one, 1-β-D-glucopyranosyl-1,2,9,9a-tetrahydro-9-hydroxy-2-methyl-9-[[(1R,4R)-1,3,4,6-tetrahydro-1-methyl-3,6-dioxo-2H-pyrazino[2,1-b]quinazolin-4-yl]methyl]-, (2S,9S,9aS)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.814
Molar Refractivity: 149.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.38
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.38
Polar Surface Area: 196 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 81.1±7.0 dyne/cm
Molar Volume: 345.0±7.0 cm3

Click to predict properties on the Chemicalize site


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