ChemSpider 2D Image | 2,6-Anhydro-5-O-benzoyl-1-deoxy-1-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol | C28H26O9

2,6-Anhydro-5-O-benzoyl-1-deoxy-1-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol

  • Molecular FormulaC28H26O9
  • Average mass506.501 Da
  • Monoisotopic mass506.157684 Da
  • ChemSpider ID24698016

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,6-Anhydro-5-O-benzoyl-1-deoxy-1-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol [ACD/IUPAC Name]
2,6-Anhydro-5-O-benzoyl-1-desoxy-1-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol [German] [ACD/IUPAC Name]
2,6-Anhydro-5-O-benzoyl-1-désoxy-1-[(9S)-4,5,9-trihydroxy-2-méthyl-10-oxo-9,10-dihydro-9-anthracényl]-D-mannitol [French] [ACD/IUPAC Name]
D-Mannitol, 2,6-anhydro-1-deoxy-1-[(9S)-9,10-dihydro-4,5,9-trihydroxy-2-methyl-10-oxo-9-anthracenyl]-, 5-benzoate [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477329/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 791.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 267.6±26.4 °C
Index of Refraction: 1.722
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 904.41
ACD/KOC (pH 5.5): 4511.86
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 238.26
ACD/KOC (pH 7.4): 1188.59
Polar Surface Area: 154 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 89.8±5.0 dyne/cm
Molar Volume: 327.5±5.0 cm3

Click to predict properties on the Chemicalize site


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