ChemSpider 2D Image | [(1R,2R,3S,4S,5S)-2,3,4-Trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]ammonio}cyclohexyl]methyl phosphate | C14H25NO11P

[(1R,2R,3S,4S,5S)-2,3,4-Trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]ammonio}cyclohexyl]methyl phosphate

  • Molecular FormulaC14H25NO11P
  • Average mass414.323 Da
  • Monoisotopic mass414.117065 Da
  • ChemSpider ID58153528

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1R,2R,3S,4S,5S)-2,3,4-Trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]ammonio}cyclohexyl]methyl phosphate [ACD/IUPAC Name]
[(1R,2R,3S,4S,5S)-2,3,4-Trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]ammonio}cyclohexyl]methylphosphat [German] [ACD/IUPAC Name]
4-Cyclohexene-1,2,3-triol, 4-(hydroxymethyl)-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]cyclohexyl]amino]-, inner salt, ion(1-), (1S,2S,3R,6S)- [ACD/Index Name]
Phosphate de [(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-yl]ammonio}cyclohexyl]méthyle [French] [ACD/IUPAC Name]
[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azaniumyl}cyclohexyl]methyl phosphate
validoxylamine A 7'-phosphate
validoxylamine A 7'-phosphate(1-)
  • Miscellaneous

    • Chemical Class:

      An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. ChEBI CHEBI:111504

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 715.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 386.5±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.55
ACD/LogD (pH 5.5): -6.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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