ChemSpider 2D Image | Xenocoumacin 2 | C21H30N2O6

Xenocoumacin 2

  • Molecular FormulaC21H30N2O6
  • Average mass406.473 Da
  • Monoisotopic mass406.210388 Da
  • ChemSpider ID26285824

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S)-2,3-Dihydroxy-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}-3-[(2S)-2-pyrrolidinyl]propanamid [German] [ACD/IUPAC Name]
(2S,3S)-2,3-Dihydroxy-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}-3-[(2S)-2-pyrrolidinyl]propanamide [ACD/IUPAC Name]
(2S,3S)-2,3-Dihydroxy-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromén-3-yl]-3-méthylbutyl}-3-[(2S)-2-pyrrolidinyl]propanamide [French] [ACD/IUPAC Name]
2-Pyrrolidinepropanamide, N-[(1S)-1-[(3S)-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl]-3-methylbutyl]-α,β-dihydroxy-, (αS,βS,2S)- [ACD/Index Name]
Xenocoumacin 2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.4±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 317.4±3.0 cm3

Click to predict properties on the Chemicalize site


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