ChemSpider 2D Image | Petrobactin | C34H50N6O11

Petrobactin

  • Molecular FormulaC34H50N6O11
  • Average mass718.794 Da
  • Monoisotopic mass718.353760 Da
  • ChemSpider ID9586399

More details:

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

4-{[4-({3-[(3,4-Dihydroxybenzoyl)amino]propyl}amino)butyl]amino}-2-(2-{[4-({3-[(3,4-dihydroxybenzoyl)amino]propyl}amino)butyl]amino}-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[4-({3-[(3,4-Dihydroxybenzoyl)amino]propyl}amino)butyl]amino}-2-(2-{[4-({3-[(3,4-dihydroxybenzoyl)amino]propyl}amino)butyl]amino}-2-oxoethyl)-2-hydroxy-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[4-({3-[(3,4-dihydroxybenzoyl)amino]propyl}amino)butyl]amino}-2-(2-{[4-({3-[(3,4-dihydroxybenzoyl)amino]propyl}amino)butyl]amino}-2-oxoéthyl)-2-hydroxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[[3-[(3,4-dihydroxybenzoyl)amino]propyl]amino]butyl]amino]-2-[2-[[4-[[3-[(3,4-dihydroxybenzoyl)amino]propyl]amino]butyl]amino]-2-oxoethyl]-2-hydroxy-4-oxo- [ACD/Index Name]
butanoic acid, 4-[[4-[[3-[[(1Z)-(3,4-dihydroxyphenyl)hydroxymethylene]amino]propyl]amino]butyl]imino]-2-[(2Z)-2-[[4-[[3-[[(1Z)-(3,4-dihydroxyphenyl)hydroxymethylene]amino]propyl]amino]butyl]imino]-2-hydroxyethyl]-2,4-dihydroxy-, (4Z)-
Petrobactin
C22273

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1092.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.1±3.0 kJ/mol
Flash Point: 614.8±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 186.1±0.3 cm3
#H bond acceptors: 17
#H bond donors: 12
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -3.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 279 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 543.5±3.0 cm3

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