ChemSpider 2D Image | 3-[5-[(E)-[(5E)-5-[[5-[(Z)-[3-(2-carboxyethyl)-4-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-3-vinyl-1H-pyrrol-2-yl]methylene]-4-methyl-3-vinyl-pyrrol-2-ylidene]methyl]-4-methyl-2-oxo-pyrrol-3-yl]propanoic acid | C33H34N4O6

3-[5-[(E)-[(5E)-5-[[5-[(Z)-[3-(2-carboxyethyl)-4-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-3-vinyl-1H-pyrrol-2-yl]methylene]-4-methyl-3-vinyl-pyrrol-2-ylidene]methyl]-4-methyl-2-oxo-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC33H34N4O6
  • Average mass582.646 Da
  • Monoisotopic mass582.247864 Da
  • ChemSpider ID4952646

  • Double-bond stereo - Double-bond stereo

More details:

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

20890-42-0 [RN]
21494-88-2 [RN]
25123-07-3 [RN]
3-[(2Z)-2-[(5-{[(2E,5E)-5-{[3-(2-CARBOXYETHYL)-4-METHYL-2-OXO-2H-PYRROL-5-YL]METHYLIDENE}-4-ETHENYL-3-METHYL-2,5-DIHYDRO-1H-PYRROL-2-YLIDENE]METHYL}-4-ETHENYL-3-METHYL-1H-PYRROL-2-YL)METHYLIDENE]-4-METHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL]PROPANOIC ACID
3-[(2Z)-2-[(5-{[(2E,5E)-5-{[4-(2-CARBOXYETHYL)-3-METHYL-5-OXOPYRROL-2-YL]METHYLIDENE}-4-ETHENYL-3-METHYL-1H-PYRROL-2-YLIDENE]METHYL}-4-ETHENYL-3-METHYL-1H-PYRROL-2-YL)METHYLIDENE]-4-METHYL-5-OXO-1H-PYRROL-3-YL]PROPANOIC ACID
Pterobilin

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 160.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.05
ACD/LogD (pH 7.4): -2.15
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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