ChemSpider 2D Image | Neocarlinoside | C26H28O15

Neocarlinoside

  • Molecular FormulaC26H28O15
  • Average mass580.492 Da
  • Monoisotopic mass580.142822 Da
  • ChemSpider ID390987

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-on (non-pr eferred name) [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one (non-p referred name) [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]-4H-chromén-4-one (non-p referred name) [French] [ACD/IUPAC Name]
83151-89-7 [RN]
Neocarlinoside
4H-1-BENZOPYRAN-4-ONE,8-&ACIRC
-D-GLUCOPYRANOSYL-5,7-DIHYDROXY-
-LARABINOPYRANOSYL- 2-(3,4-DIHYDROXYPHENYL)-6- &ACIRC

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

C10109 [DBID]
  • Miscellaneous

    • Chemical Class:

      A flavone <element>C</element>-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl and a <stereo>beta</st ereo>-<stereo>L</stereo>-arabinopyranosyl residue via <element>C</element>-glycosidic linkages at positions 6 and 8 respectively ChEBI CHEBI:7500
      A flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at position s 6 and 8 respectively ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7500, CHEBI:7500

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

Density: 1.8±0.1 g/cm3
Boiling Point: 978.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.3±3.0 kJ/mol
Flash Point: 327.5±27.8 °C
Index of Refraction: 1.778
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 15
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.34
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.13
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 267 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 121.8±3.0 dyne/cm
Molar Volume: 318.0±3.0 cm3

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