Deprecated ChemSpider Record

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ChemSpider 2D Image | 5-Oxo-L-prolyl-L-glutaminyl-L-arginyl-L-leucylglycyl-L-asparaginyl-L-glutaminyl-3-(1H-indol-2-yl)-L-alanyl-L-alanyl-L-valylglycyl-L-histidyl-L-leucyl-L-methioninamide | C71H110N24O18S


  • Molecular FormulaC71H110N24O18S
  • Average mass1619.848 Da
  • Monoisotopic mass1618.815063 Da
  • ChemSpider ID26286924
  • defined stereocentres - 12 of 12 defined stereocentres

More details:

Date of deprecation: 16:55, Aug 1, 2016
Reason for deprecation: Deprecate record: should have a Trp substitiuent, but instead has L-glutaminyl-3-(1H-indol-2-yl) group

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 407.7±0.5 cm3
#H bond acceptors: 42
#H bond donors: 28
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 3
ACD/LogP: -4.62
ACD/LogD (pH 5.5): -8.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 711 Å2
Polarizability: 161.6±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 1077.0±7.0 cm3

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