ChemSpider 2D Image | Genistein diglucuronide | C27H26O17

Genistein diglucuronide

  • Molecular FormulaC27H26O17
  • Average mass622.485 Da
  • Monoisotopic mass622.117004 Da
  • ChemSpider ID30777628

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-3-yl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-3-yl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
428438-35-1 [RN]
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranuronosyloxy)-3-[4-(β-D-glucopyranuronosyloxy)phenyl]-5-hydroxy- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 4-[7-(β-D-glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromén-3-yl]phényle [French] [ACD/IUPAC Name]
Genistein diglucuronide
(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-{[3-(4-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-{[3-(4-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1046.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.4±3.0 kJ/mol
Flash Point: 346.4±27.8 °C
Index of Refraction: 1.743
Molar Refractivity: 137.3±0.3 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -6.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 279 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 117.4±3.0 dyne/cm
Molar Volume: 339.2±3.0 cm3

Click to predict properties on the Chemicalize site


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