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Search term: LBWBQACKWAITFN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-galactopyranoside | C33H38O20

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-galactopyranoside

  • Molecular FormulaC33H38O20
  • Average mass754.643 Da
  • Monoisotopic mass754.195618 Da
  • ChemSpider ID9040837

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-galactopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl-6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-galactopyranosid [German] [ACD/IUPAC Name]
6-O-(4-Carboxy-3-hydroxy-3-méthylbutanoyl)-2-O-[(2S,3R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-galactopyranoside de 2-(3,4-dihydroxyphényl)-5-hydroxy-7-méthoxy-4-oxo-4H-chromén-3- yle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-3-yl 2-O-[(2S,3R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-, 6-(4-carboxy-3-hydroxy-3-methylbut anoate) [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1132.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 174.8±3.0 kJ/mol
Flash Point: 355.7±27.8 °C
Index of Refraction: 1.710
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 318 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 110.4±5.0 dyne/cm
Molar Volume: 434.4±5.0 cm3

Click to predict properties on the Chemicalize site


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