ChemSpider 2D Image | (2E)-3-[(11R,11aS)-11-Hydroxy-9-methoxy-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-N,N-dimethylacrylamide | C18H21N3O4

(2E)-3-[(11R,11aS)-11-Hydroxy-9-methoxy-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-N,N-dimethylacrylamide

  • Molecular FormulaC18H21N3O4
  • Average mass343.377 Da
  • Monoisotopic mass343.153198 Da
  • ChemSpider ID28287841
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



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(2E)-3-[(11R,11aS)-11-Hydroxy-9-methoxy-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-N,N-dimethylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-[(11R,11aS)-11-Hydroxy-9-methoxy-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-N,N-dimethylacrylamide [ACD/IUPAC Name]
(2E)-3-[(11R,11aS)-11-Hydroxy-9-méthoxy-5-oxo-5,10,11,11a-tétrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-2-yl]-N,N-diméthylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N,N-dimethyl-3-[(11R,11aS)-5,10,11,11a-tetrahydro-11-hydroxy-9-methoxy-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-, (2E)- [ACD/Index Name]
Porothramycin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 634.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.8±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.68
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.68
Polar Surface Area: 82 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 253.8±5.0 cm3

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