ChemSpider 2D Image | agrocinopine C | C18H33O19P

agrocinopine C

  • Molecular FormulaC18H33O19P
  • Average mass584.417 Da
  • Monoisotopic mass584.135376 Da
  • ChemSpider ID34448609

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-2-furanyl]oxy}-4,5-dihydroxy-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]
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-2-furanyl]oxy}-4,5-dihydroxy-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 C
Hydrogénophosphate de (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxyméthyl)tétrahydro-2-furanyl]oxy}-4,5-dihydroxy-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 sucrose and <stereo>D</stereo>-glucose units joined via a phosphodiester linkage between position 4<smallsup>F</smallsup> of sucrose and positio n 2 of glucose. ChEBI CHEBI:82807
      A member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. ChEBI CHEBI:82807
      A member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4F of sucrose and positio; n 2 of glucose. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82807

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

Density: 1.9±0.1 g/cm3
Boiling Point: 985.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.8±6.0 kJ/mol
Flash Point: 549.7±37.1 °C
Index of Refraction: 1.671
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 19
#H bond donors: 12
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.40
ACD/LogD (pH 5.5): -7.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 325 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 127.7±5.0 dyne/cm
Molar Volume: 306.4±5.0 cm3

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