ChemSpider 2D Image | 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | C33H42N4O6

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

  • Molecular FormulaC33H42N4O6
  • Average mass590.710 Da
  • Monoisotopic mass590.310425 Da
  • ChemSpider ID559122

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

21H-Biline-8,12-dipropanoic acid, 2-ethenyl-17-ethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-, (4R,16R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 486.8±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 164.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 12.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 463.1±3.0 cm3

Click to predict properties on the Chemicalize site


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