ChemSpider 2D Image | borohydride | C39H42N6O18


  • Molecular FormulaC39H42N6O18
  • Average mass882.780 Da
  • Monoisotopic mass882.255554 Da
  • ChemSpider ID111553
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Benzamide, N,N',N''-[[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxo-2,1-ethanediyl)]]tris[2,3-dihydroxy- [ACD/Index Name]
N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-Trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecan-3,7,11-triyl]tris[imino(2-oxo-2,1-ethandiyl)]}tris(2,3-dihydroxybenzamid) [German] [ACD/IUPAC Name]
N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-Trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxo-2,1-ethanediyl)]}tris(2,3-dihydroxybenzamide) [ACD/IUPAC Name]
N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-Triméthyl-4,8,12-trioxo-1,5,9-trioxacyclododécane-3,7,11-triyl]tris[imino(2-oxo-2,1-éthanediyl)]}tris(2,3-dihydroxybenzamide) [French] [ACD/IUPAC Name]
2,3-dihydroxybenzoate-glycine-threonine trimeric ester
95536-04-2 [RN]
95536-41-7 [RN]

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

C12219 [DBID]
  • Miscellaneous
    • Chemical Class:

      A crown compound that is enterobactin in which the <ital>pro</ital>-<stereo>R</stereo> hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glyci ne spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of <ital>Bacillus subtilis</ital>, used for the acquisition of iron. ChEBI CHEBI:31432

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1351.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 211.3±3.0 kJ/mol
Flash Point: 771.0±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 208.6±0.4 cm3
#H bond acceptors: 24
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.70
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.07
Polar Surface Area: 375 Å2
Polarizability: 82.7±0.5 10-24cm3
Surface Tension: 97.8±5.0 dyne/cm
Molar Volume: 546.8±5.0 cm3

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