ChemSpider 2D Image | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid | C33H40N4O6

3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC33H40N4O6
  • Average mass588.694 Da
  • Monoisotopic mass588.294800 Da
  • ChemSpider ID4451155
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

PEB

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

Density: 1.3±0.1 g/cm3
Boiling Point: 883.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.5±3.0 kJ/mol
Flash Point: 487.9±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 160.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 446.0±7.0 cm3

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