ChemSpider 2D Image | N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-3-hexanyl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-5-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-m
ethoxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl
]oxy}tetrahydro-2H-pyran-3-yl]acetamide | C38H65NO29

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-3-hexanyl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-5-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-m ethoxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl ]oxy}tetrahydro-2H-pyran-3-yl]acetamide

  • Molecular FormulaC38H65NO29
  • Average mass999.912 Da
  • Monoisotopic mass999.364197 Da
  • ChemSpider ID32696932
  • defined stereocentres - 29 of 29 defined stereocentres


More details:






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

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-3-hexanyl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-5-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-m ethoxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl ]oxy}tetrahydro-2H-pyran-3-yl]acetamid [German] [ACD/IUPAC Name]
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-3-hexanyl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-5-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-m ethoxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl ]oxy}tetrahydro-2H-pyran-3-yl]acetamide [ACD/IUPAC Name]
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxyméthyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tétrahydroxy-6-oxo-3-hexanyl]oxy}tétrahydro-2H-pyran-4-yl]oxy}-5-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-m éthoxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-6-(hydroxyméthyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl ]oxy}tétrahydro-2H-pyran-3-yl]acétamide [French] [ACD/IUPAC Name]
62469-99-2 [RN]
Lacto-N-neo-difucohexaoseI
Lewis Y hexasaccharide
Ley-lactose
MFCD01310882 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1321.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 223.8±6.0 kJ/mol
Flash Point: 752.8±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 215.0±0.4 cm3
#H bond acceptors: 30
#H bond donors: 17
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 471 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 102.8±5.0 dyne/cm
Molar Volume: 591.7±5.0 cm3

Click to predict properties on the Chemicalize site






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