ChemSpider 2D Image | 3,3',3''-{[(3S,7S,11S)-2,6,10-Trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tricarbamoyl}tri(1,2-benzenediolate) | C30H21N3O15

3,3',3''-{[(3S,7S,11S)-2,6,10-Trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tricarbamoyl}tri(1,2-benzenediolate)

  • Molecular FormulaC30H21N3O15
  • Average mass663.502 Da
  • Monoisotopic mass663.100586 Da
  • ChemSpider ID13177023

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3,3',3''-{[(3S,7S,11S)-2,6,10-Trioxo-1,5,9-trioxacyclododecan-3,7,11-triyl]tricarbamoyl}tri(1,2-benzoldiolat) [German] [ACD/IUPAC Name]
3,3',3''-{[(3S,7S,11S)-2,6,10-Trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tricarbamoyl}tri(1,2-benzenediolate) [ACD/IUPAC Name]
3,3',3''-{[(3S,7S,11S)-2,6,10-Trioxo-1,5,9-trioxacyclododécane-3,7,11-triyl]tricarbamoyl}tri(1,2-benzènediolate) [French] [ACD/IUPAC Name]
Benzamide, N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-dihydroxy-, ion(6-) [ACD/Index Name]
3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate
ent(6-)
enterobactin(6-)

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

Density:
Boiling Point: 1109.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.7±3.0 kJ/mol
Flash Point: 624.6±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.35
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.13
Polar Surface Area: 305 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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