ChemSpider 2D Image | (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 | C19H30N2O12

(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

  • Molecular FormulaC19H30N2O12
  • Average mass478.448 Da
  • Monoisotopic mass478.179871 Da
  • ChemSpider ID65321662

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2R)-2-({(2S,3R,4R,5R)-2-{[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(Z)-(1-hydroxyethyliden)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4-[(Z)-(1-hydroxyethyliden)amino]-6,8-dioxabicyclo[3.2.1]oct- 3-yl}oxy)propansäure (non-preferred name) [German] [ACD/IUPAC Name]
(2R)-2-({(2S,3R,4R,5R)-2-{[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(Z)-(1-hydroxyethylidene)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4-[(Z)-(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]oc t-3-yl}oxy)propanoic acid (non-preferred name) [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
Acide (2R)-2-({(2S,3R,4R,5R)-2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(Z)-(1-hydroxyéthylidène)amino]-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-4-[(Z)-(1-hydroxyéthylidène)amino]-6,8-dioxabicyclo[3. 2.1]oct-3-yl}oxy)propanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 813.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.7±6.0 kJ/mol
Flash Point: 445.9±37.1 °C
Index of Refraction: 1.662
Molar Refractivity: 100.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 272.8±7.0 cm3

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