ChemSpider 2D Image | trichodermamide C | C21H22N2O9

trichodermamide C

  • Molecular FormulaC21H22N2O9
  • Average mass446.407 Da
  • Monoisotopic mass446.132538 Da
  • ChemSpider ID23316458

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4aS,5R,8R,8aS)-N-(7,8-Dimethoxy-2-oxo-2H-chromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazin-3-carboxamid [German] [ACD/IUPAC Name]
(4aS,5R,8R,8aS)-N-(7,8-Dimethoxy-2-oxo-2H-chromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxamide [ACD/IUPAC Name]
(4aS,5R,8R,8aS)-N-(7,8-Diméthoxy-2-oxo-2H-chromén-3-yl)-4a,5,8-trihydroxy-N-méthyl-4a,5,8,8a-tétrahydro-4H-1,2-benzoxazine-3-carboxamide [French] [ACD/IUPAC Name]
4H-1,2-Benzoxazine-3-carboxamide, N-(7,8-dimethoxy-2-oxo-2H-1-benzopyran-3-yl)-4a,5,8,8a-tetrahydro-4a,5,8-trihydroxy-N-methyl-, (4aS,5R,8R,8aS)- [ACD/Index Name]
trichodermamide C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL262328/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 677.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.5±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.73
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.73
Polar Surface Area: 147 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 286.9±7.0 cm3

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