ChemSpider 2D Image | [(1aS,8R,8bS)-8a-Hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate | C16H19N3O6

[(1aS,8R,8bS)-8a-Hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate

  • Molecular FormulaC16H19N3O6
  • Average mass349.339 Da
  • Monoisotopic mass349.127380 Da
  • ChemSpider ID58817176

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

[(1aS,8R,8bS)-8a-Hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate [ACD/IUPAC Name]
[(1aS,8R,8bS)-8a-Hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methylhydrogenkohlenstoffimidat [German] [ACD/IUPAC Name]
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8a-hydroxy-8-[(hydroxyiminomethoxy)methyl]-6-methoxy-1,5-dimethyl-, (1aS,8R,8bS)- [ACD/Index Name]
Hydrogénocarbonimidate de [(1aS,8R,8bS)-8a-hydroxy-6-méthoxy-1,5-diméthyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroaziréno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]méthyle [French] [ACD/IUPAC Name]
4055-40-7 [RN]
MITOMYCIN B

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

Density: 1.8±0.1 g/cm3
Boiling Point: 557.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 290.9±32.9 °C
Index of Refraction: 1.761
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 199.3±7.0 cm3

Click to predict properties on the Chemicalize site


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