ChemSpider 2D Image | 2-({(3S,7S,11S)-7,11-Bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolate | C30H26N3O15

2-({(3S,7S,11S)-7,11-Bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolate

  • Molecular FormulaC30H26N3O15
  • Average mass668.539 Da
  • Monoisotopic mass668.136963 Da
  • ChemSpider ID31150395

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-({(3S,7S,11S)-7,11-Bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolat [German] [ACD/IUPAC Name]
2-({(3S,7S,11S)-7,11-Bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolate [ACD/IUPAC Name]
2-({(3S,7S,11S)-7,11-Bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododécan-3-yl}carbamoyl)-6-hydroxyphénolate [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(1-) [ACD/Index Name]
Enterobactin [Wiki]
enterobactin(1-)
  • Miscellaneous

    • Chemical Class:

      A phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77805

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: 290 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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