ChemSpider 2D Image | 3-{[(2S,3S,4S,5R,6R)-3,4-Dihydroxy-6-methoxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chr omen-4-one | C28H32O16

3-{[(2S,3S,4S,5R,6R)-3,4-Dihydroxy-6-methoxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chr omen-4-one

  • Molecular FormulaC28H32O16
  • Average mass624.544 Da
  • Monoisotopic mass624.169006 Da
  • ChemSpider ID4589208

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

3-{[(2S,3S,4S,5R,6R)-3,4-Dihydroxy-6-methoxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chr omen-4-on [German] [ACD/IUPAC Name]
3-{[(2S,3S,4S,5R,6R)-3,4-Dihydroxy-6-methoxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chr omen-4-one [ACD/IUPAC Name]
3-{[(2S,3S,4S,5R,6R)-3,4-Dihydroxy-6-méthoxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphényl)-5-hydroxy-7-méthoxy-4H-chr omén-4-one [French] [ACD/IUPAC Name]
101330-77-2 [RN]
4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-α-L-mannopyranosyl)-β-D -glucopyranosyl)oxy)-2-(3,4-d
4H-1-BENZOPYRAN-4-ONE,3-((2-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-SS-D -GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-
Rhamnetin-3-O-neohesperidoside
Rhamnetin-O(3)-neohesperidoside

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

Density: 1.7±0.1 g/cm3
Boiling Point: 941.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.6±3.0 kJ/mol
Flash Point: 309.2±27.8 °C
Index of Refraction: 1.707
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 45.94
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 244 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 100.7±5.0 dyne/cm
Molar Volume: 367.7±5.0 cm3

Click to predict properties on the Chemicalize site


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