ChemSpider 2D Image | Albicidin | C44H38N6O12

Albicidin

  • Molecular FormulaC44H38N6O12
  • Average mass842.805 Da
  • Monoisotopic mass842.254761 Da
  • ChemSpider ID32821621

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(4-{[4-({(2S)-3-Cyan-2-[(4-{[(2E)-3-(4-hydroxyphenyl)-2-methyl-2-propenoyl]amino}benzoyl)amino]propanoyl}amino)benzoyl]amino}-2-hydroxy-3-methoxybenzoyl)amino]-2-hydroxy-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-[(4-{[4-({(2S)-3-Cyano-2-[(4-{[(2E)-3-(4-hydroxyphenyl)-2-methyl-2-propenoyl]amino}benzoyl)amino]propanoyl}amino)benzoyl]amino}-2-hydroxy-3-methoxybenzoyl)amino]-2-hydroxy-3-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-[(4-{[4-({(2S)-3-cyano-2-[(4-{[(2E)-3-(4-hydroxyphényl)-2-méthyl-2-propenoyl]amino}benzoyl)amino]propanoyl}amino)benzoyl]amino}-2-hydroxy-3-méthoxybenzoyl)amino]-2-hydroxy-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Albicidin
Benzoic acid, 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[[(2E)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-2-propen-1-yl]amino]benzoyl]amino]-1-oxopropyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3 -methoxy- [ACD/Index Name]
4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
96955-97-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1056.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.0±3.0 kJ/mol
Flash Point: 592.5±34.3 °C
Index of Refraction: 1.737
Molar Refractivity: 227.5±0.3 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 44.93
ACD/KOC (pH 5.5): 100.31
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 17.85
Polar Surface Area: 286 Å2
Polarizability: 90.2±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 565.8±3.0 cm3

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