ChemSpider 2D Image | (2s,3r,4r,5s,6r)-3-Amino-4-({[(2s,3r,4r,5s,6r)-3-Amino-2-{[(1r,2r,3s,4r,6s)-4,6-Diamino-2,3-Dihydroxycyclohexyl]oxy}-5-Hydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-4-Yl]oxy}methoxy)-6-(Hydroxymethyl)tetrahydro-2h-Pyran-2,5-Diol | C19H38N4O12

(2s,3r,4r,5s,6r)-3-Amino-4-({[(2s,3r,4r,5s,6r)-3-Amino-2-{[(1r,2r,3s,4r,6s)-4,6-Diamino-2,3-Dihydroxycyclohexyl]oxy}-5-Hydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-4-Yl]oxy}methoxy)-6-(Hydroxymethyl)tetrahydro-2h-Pyran-2,5-Diol

  • Molecular FormulaC19H38N4O12
  • Average mass514.525 Da
  • Monoisotopic mass514.248596 Da
  • ChemSpider ID25058661

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(2S,3R,4R,5S,6R)-3-Amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)t etrahydro-2H-pyran-2,5-diol [ACD/IUPAC Name]
(2S,3R,4R,5S,6R)-3-Amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)t etrahydro-2H-pyran-2,5-diol [German] [ACD/IUPAC Name]
(2S,3R,4R,5S,6R)-3-Amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}méthoxy)-6-(hydroxyméthyl)t étrahydro-2H-pyrane-2,5-diol [French] [ACD/IUPAC Name]
(2s,3r,4r,5s,6r)-3-Amino-4-({[(2s,3r,4r,5s,6r)-3-Amino-2-{[(1r,2r,3s,4r,6s)-4,6-Diamino-2,3-Dihydroxycyclohexyl]oxy}-5-Hydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-4-Yl]oxy}methoxy)-6-(Hydroxymethyl)tetrahydro-2h-Pyran-2,5-Diol
N33

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

Density: 1.6±0.1 g/cm3
Boiling Point: 814.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 134.9±6.0 kJ/mol
Flash Point: 446.7±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 15
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -9.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 292 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 100.4±5.0 dyne/cm
Molar Volume: 319.7±5.0 cm3

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