Deprecated ChemSpider Record

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ChemSpider 2D Image | (4E)-4-{(2E)-2-[2-Carboxylato-5-(hexopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-1-ylidene]ethylidene}-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylate | C24H24N2O13

(4E)-4-{(2E)-2-[2-Carboxylato-5-(hexopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-1-ylidene]ethylidene}-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylate

  • Molecular FormulaC24H24N2O13
  • Average mass548.454 Da
  • Monoisotopic mass548.128906 Da
  • ChemSpider ID24785167

  • Charge - Charge

More details:

Date of deprecation: 11:56, May 29, 2015
Reason for deprecation: Deprecate record: 7 undefined stereocentres

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

(4E)-4-{(2E)-2-[2-Carboxylato-5-(hexopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-1-yliden]ethyliden}-1,2,3,4-tetrahydro-2,6-pyridindicarboxylat [German] [ACD/IUPAC Name]
(4E)-4-{(2E)-2-[2-Carboxylato-5-(hexopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-1-ylidene]ethylidene}-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylate [ACD/IUPAC Name]
(4E)-4-{(2E)-2-[2-Carboxylato-5-(hexopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-1-ylidène]éthylidène}-1,2,3,4-tétrahydro-2,6-pyridinedicarboxylate [French] [ACD/IUPAC Name]
Hexopyranoside, (1E)-2-carboxy-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene]-2,3-dihydro-6-hydroxy-1H-indolium-5-yl, inner salt, ion(2-) [ACD/Index Name]
betanin [Wiki]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 255 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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