ChemSpider 2D Image | agrocinopine D | C12H23O14P

agrocinopine D

  • Molecular FormulaC12H23O14P
  • Average mass422.276 Da
  • Monoisotopic mass422.082550 Da
  • ChemSpider ID34448610

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl hydrogen phosphate (non-preferred name) [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl-(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-ylhydrogenphosphat (non-preferred name) [German] [ACD/IUPAC Name]
agrocinopine D
Hydrogénophosphate de (2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-3-yle et de (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-3-yle (non-preferred name) [French] [ACD/IUPAC Name]
  • Miscellaneous

    • Chemical Class:

      A member of the class of agrocinopines that consists of two <stereo>D</stereo>-glucose units joined via a (2<arrow>leftright</arrow>2)-phosphodiester linkage. ChEBI CHEBI:82808
      A member of the class of agrocinopines that consists of two D-glucose units joined via a (2<->2)-phosphodiester linkage. ChEBI CHEBI:82808
      A member of the class of agrocinopines that consists of two D-glucose units joined via a (2leftright2)-phosphodiester linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82808

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

Density: 1.9±0.1 g/cm3
Boiling Point: 816.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.0±6.0 kJ/mol
Flash Point: 447.3±37.1 °C
Index of Refraction: 1.647
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.84
ACD/LogD (pH 5.5): -8.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 246 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 120.4±5.0 dyne/cm
Molar Volume: 222.5±5.0 cm3

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