ChemSpider 2D Image | aspergicine | C20H17N3O4

aspergicine

  • Molecular FormulaC20H17N3O4
  • Average mass363.367 Da
  • Monoisotopic mass363.121918 Da
  • ChemSpider ID27025821

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(16aS)-4-Methoxy-14,15,16,16a-tetrahydro-6H,12H-oxepino[2',3':4,5]pyrimido[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepin-6,12-dion [German] [ACD/IUPAC Name]
(16aS)-4-Methoxy-14,15,16,16a-tetrahydro-6H,12H-oxepino[2',3':4,5]pyrimido[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine-6,12-dione [ACD/IUPAC Name]
(16aS)-4-Méthoxy-14,15,16,16a-tétrahydro-6H,12H-oxépino[2',3':4,5]pyrimido[1,2-a]pyrrolo[2,1-c][1,4]benzodiazépine-6,12-dione [French] [ACD/IUPAC Name]
6H,12H-Oxepino[2',3':4,5]pyrimido[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine-6,12-dione, 14,15,16,16a-tetrahydro-4-methoxy-, (16aS)- [ACD/Index Name]
aspergicine
aspergicine [retracted]
circumdatin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 621.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.6±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.75
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.75
Polar Surface Area: 71 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 244.8±7.0 cm3

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