Found 1 result

Search term: PRNZBUSCWWEBFF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-C-Formyl-2-C-[1-hydroxy-2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4-bis-C-(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)-D-gluco-hexodialdose | C41H32O26

5-C-Formyl-2-C-[1-hydroxy-2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4-bis-C-(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)-D-gluco-hexodialdose

  • Molecular FormulaC41H32O26
  • Average mass940.677 Da
  • Monoisotopic mass940.118164 Da
  • ChemSpider ID52564218

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

50678-27-8 [RN]
5-C-Formyl-2-C-[1-hydroxy-2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4-bis-C-(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)-D-gluco-hexodialdose [ACD/IUPAC Name]
5-C-Formyl-2-C-[1-hydroxy-2-oxo-2-(3,4,5-trihydroxyphényl)éthyl]-3,4-bis-C-(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphényl)-D-gluco-hexodialdose [French] [ACD/IUPAC Name]
D-gluco-Heptodialdose, 2,3,4,5-tetrakis-C-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)-, (6ξ)- [ACD/Index Name]
1,2,3,4,6-Penta-O-galloyl-D-glucopyranose

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1614.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 264.9±3.0 kJ/mol
Flash Point: 943.3±30.8 °C
Index of Refraction: 1.874
Molar Refractivity: 213.7±0.3 cm3
#H bond acceptors: 26
#H bond donors: 20
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 16.58
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1217059.75
ACD/LogD (pH 7.4): 8.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1129221.63
Polar Surface Area: 507 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 160.3±3.0 dyne/cm
Molar Volume: 469.0±3.0 cm3

Click to predict properties on the Chemicalize site


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