ChemSpider 2D Image | agelastatin F | C11H10Br2N4O3

agelastatin F

  • Molecular FormulaC11H10Br2N4O3
  • Average mass406.030 Da
  • Monoisotopic mass403.911957 Da
  • ChemSpider ID24679243

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aS,5bS,8aS,9aR)-1,2-Dibrom-8a-hydroxy-5,5a,5b,6,8,8a,9,9a-octahydroimidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazin-4,7-dion [German] [ACD/IUPAC Name]
(5aS,5bS,8aS,9aR)-1,2-Dibromo-8a-hydroxy-5,5a,5b,6,8,8a,9,9a-octahydroimidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione [ACD/IUPAC Name]
(5aS,5bS,8aS,9aR)-1,2-Dibromo-8a-hydroxy-5,5a,5b,6,8,8a,9,9a-octahydroimidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione [French] [ACD/IUPAC Name]
agelastatin F
Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione, 1,2-dibromo-5,5a,5b,6,8,8a,9,9a-octahydro-8a-hydroxy-, (5aS,5bS,8aS,9aR)- [ACD/Index Name]

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

Density: 2.8±0.1 g/cm3
Boiling Point: 863.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±3.0 kJ/mol
Flash Point: 475.9±34.3 °C
Index of Refraction: 2.062
Molar Refractivity: 74.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 229.87
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.98
ACD/KOC (pH 7.4): 229.86
Polar Surface Area: 95 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 119.1±7.0 dyne/cm
Molar Volume: 143.0±7.0 cm3

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