ChemSpider 2D Image | Paniculatin | C27H30O15

Paniculatin

  • Molecular FormulaC27H30O15
  • Average mass594.518 Da
  • Monoisotopic mass594.158447 Da
  • ChemSpider ID148168

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

32361-88-9 [RN]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphényl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
6,8-Di-β-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Paniculatin
4H-1-Benzopyran-4-one, 6,8-di-β-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-

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

BRN 5210257 [DBID]
C10513 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 974.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.8±3.0 kJ/mol
Flash Point: 323.7±27.8 °C
Index of Refraction: 1.749
Molar Refractivity: 137.6±0.3 cm3
#H bond acceptors: 15
#H bond donors: 11
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.57
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 267 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 110.5±3.0 dyne/cm
Molar Volume: 338.1±3.0 cm3

Click to predict properties on the Chemicalize site


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