Deprecated ChemSpider Record

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ChemSpider 2D Image | 3-[2-[(Z)-[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | C33H37N4O6

3-[2-[(Z)-[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC33H37N4O6
  • Average mass585.669 Da
  • Monoisotopic mass585.270752 Da
  • ChemSpider ID26327137
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:





Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
Boiling Point: 904.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.7±3.0 kJ/mol
Flash Point: 500.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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