Deprecated ChemSpider Record

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ChemSpider 2D Image | 3-Hydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulene-4,6-diyl bis(3,4,5-trihydroxybenzoate) | C43H32O20

3-Hydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulene-4,6-diyl bis(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC43H32O20
  • Average mass868.702 Da
  • Monoisotopic mass868.148987 Da
  • ChemSpider ID20019479
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Date of deprecation: 10:27, Aug 12, 2013
Reason for deprecation: Deprecate record: looking at other sources it looks like this structure is an incorrect representation of the compound/structure in the only datasource for this record is one that cannot corroborate the structure

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: 2.0±0.0 g/cm3
Boiling Point: 1388.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 220.6±0.0 kJ/mol
Flash Point: 421.3±0.0 °C
Index of Refraction:
Molar Refractivity: 206.1±0.0 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.42
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 351 Å2
Polarizability: 81.7±0.0 10-24cm3
Surface Tension: 167.8±0.0 dyne/cm
Molar Volume: 439.1±0.0 cm3

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