ChemSpider 2D Image | 3-[2-[(E)-[3-(2-carboxyethyl)-5-[[(2S,3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2S,3R,4R)-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | C33H46N4O6

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

  • Molecular FormulaC33H46N4O6
  • Average mass594.742 Da
  • Monoisotopic mass594.341736 Da
  • ChemSpider ID4593716

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(-)-stercobilin
21H-Biline-8,12-dipropanoic acid, 3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-, (2R,3R,4S,16S,17R,18R)-
Biline-8,12-dipropionic acid, 3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-, (-)-
stercobilin [Wiki]
stercobilin IX
Stercobiline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 862.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±3.0 kJ/mol
Flash Point: 475.4±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: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
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

Click to predict properties on the Chemicalize site


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