ChemSpider 2D Image | Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] | C42H46O23

Kaempferol 3-O-[6-(4-coumaroyl)-β-D-glucosyl-(1->2)-β-D-glucosyl-(1->2)-β-D-glucoside]

  • Molecular FormulaC42H46O23
  • Average mass918.801 Da
  • Monoisotopic mass918.242981 Da
  • ChemSpider ID10128301

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

370883-67-3 [RN]
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[O-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosyl]oxy] - [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2E)-3-(4-Hydroxyphényl)-2-propenoyl]-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Kaempferol 3-O-[6-(4-coumaroyl)-β-D-glucosyl-(1->2)-β-D-glucosyl-(1->2)-β-D-glucoside]
4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[O-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosyl]oxy]-
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside
9037372 [Beilstein]
Kaempferol3-O-[6-(4-coumaroyl)-β-D-glucosyl-(1->2)-β-D-glucosyl-(1->2)-β-D-glucoside]
More...

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

C12636 [DBID]
  • Miscellaneous

    • Chemical Class:

      A trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-<stereo>beta</stereo>-<stereo>D</stereo>-glucosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stere o>-glucosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-glucosyl moiety via a glycosidic linkage. ChEBI CHEBI:31741
      A trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. ChEBI CHEBI:31741
      A trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1right2)-beta-D-glucosyl-(1right2)-beta-D-glucosyl moiety via a glycosidic linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31741

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1237.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 193.0±3.0 kJ/mol
Flash Point: 370.4±27.8 °C
Index of Refraction: 1.754
Molar Refractivity: 212.3±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.92
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 371 Å2
Polarizability: 84.2±0.5 10-24cm3
Surface Tension: 119.9±5.0 dyne/cm
Molar Volume: 519.1±5.0 cm3

Click to predict properties on the Chemicalize site


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