ChemSpider 2D Image | 3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-9,10-anthracenedione | C23H22O11

3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-9,10-anthracenedione

  • Molecular FormulaC23H22O11
  • Average mass474.414 Da
  • Monoisotopic mass474.116211 Da
  • ChemSpider ID30786448

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside
132367-98-7 [RN]
3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-9,10-anthracenedione
4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 6-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl-6-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-Acétyl-β-D-glucopyranoside de 4,7-dihydroxy-3-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényle [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 3-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl- [ACD/Index Name]
1,3,6-Tmaqag
1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-acetylglucoside)
4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-β-D-glucopyranoside
  • Miscellaneous

    • Chemical Class:

      A monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6<apostrophe/>-<element>O</element>-acetyl)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl resi due at position 3 via a glycosidic linkage. It has been isolated from the roots of <ital>Rubia yunnanensis</ital>. ChEBI CHEBI:69536
      A monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl resi; due at position 3 via a glycosidic linkage. It has been isolate d from the roots of Rubia yunnanensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69536
      A monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. ChEBI CHEBI:69536

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

Density: 1.6±0.1 g/cm3
Boiling Point: 766.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 266.5±26.4 °C
Index of Refraction: 1.678
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.61
ACD/KOC (pH 5.5): 226.90
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.39
Polar Surface Area: 180 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 82.9±3.0 dyne/cm
Molar Volume: 298.3±3.0 cm3

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