ChemSpider 2D Image | (2R)-2-{[(1R,2S,3R,4R,5R)-4-Acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred na
me) | C19H30N2O12

(2R)-2-{[(1R,2S,3R,4R,5R)-4-Acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred na me)

  • Molecular FormulaC19H30N2O12
  • Average mass478.448 Da
  • Monoisotopic mass478.179871 Da
  • ChemSpider ID35035006
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2R)-2-{[(1R,2S,3R,4R,5R)-4-Acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred na me) [ACD/IUPAC Name]
(2R)-2-{[(1R,2S,3R,4R,5R)-4-Acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2R)-2-{[(1R,2S,3R,4R,5R)-4-acétamido-2-{[(2S,3R,4R,5S,6R)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
(2r)-2-[[(1r,2s,3r,4r,5r)-4-Acetamido-2-[(2s,3r,4r,5s,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-6,8-Dioxabicyclo[3.2.1]octan-3-Yl]oxy]propanoic Acid
2YP

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

Density: 1.5±0.1 g/cm3
Boiling Point: 886.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.4±6.0 kJ/mol
Flash Point: 490.2±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -3.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 316.9±5.0 cm3

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