ChemSpider 2D Image | 6-O-[(3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo[c]chromen-1-yl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose | C27H22O18

6-O-[(3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo[c]chromen-1-yl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-α-D-glucopyranose

  • Molecular FormulaC27H22O18
  • Average mass634.453 Da
  • Monoisotopic mass634.080627 Da
  • ChemSpider ID9471612

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-O-[(3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo[c]chromen-1-yl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-α-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-[(3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo[c]chromen-1-yl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-α-D-glucopyranose [ACD/IUPAC Name]
6-O-[(3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo[c]chromén-1-yl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, 6-O-[(3,4,8,9,10-pentahydroxy-6-oxo-6H-dibenzo[b,d]pyran-1-yl)carbonyl]-, 1-(3,4,5-trihydroxybenzoate) [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447617/

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1175.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 182.2±3.0 kJ/mol
Flash Point: 387.2±27.8 °C
Index of Refraction: 1.881
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 54.84
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 311 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 183.8±5.0 dyne/cm
Molar Volume: 300.7±5.0 cm3

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