ChemSpider 2D Image | 11-oxoaerothionin | C24H24Br4N4O9

11-oxoaerothionin

  • Molecular FormulaC24H24Br4N4O9
  • Average mass832.085 Da
  • Monoisotopic mass827.827637 Da
  • ChemSpider ID10473510

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,10R,5'R,10'S)-N,N'-(2-Oxo-1,4-butandiyl)bis(7,9-dibrom-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carboxamid) [German] [ACD/IUPAC Name]
(5S,10R,5'R,10'S)-N,N'-(2-Oxo-1,4-butanediyl)bis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide) [ACD/IUPAC Name]
(5S,10R,5'R,10'S)-N,N'-(2-Oxo-1,4-butanediyl)bis(7,9-dibromo-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-carboxamide) [French] [ACD/IUPAC Name]
11-oxoaerothionin
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N,N'-(2-oxo-1,4-butanediyl)bis[7,9-dibromo-10-hydroxy-8-methoxy-, (5S,10R,5'R,10'S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475893/

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 155.9±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.04
ACD/KOC (pH 5.5): 1292.73
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 154.98
ACD/KOC (pH 7.4): 1283.95
Polar Surface Area: 177 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 68.4±7.0 dyne/cm
Molar Volume: 394.5±7.0 cm3

Click to predict properties on the Chemicalize site


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