ChemSpider 2D Image | (2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2
H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahy
dro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetr | C36H63NO29

(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2 H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetr

  • Molecular FormulaC36H63NO29
  • Average mass973.875 Da
  • Monoisotopic mass973.348572 Da
  • ChemSpider ID395021
  • defined stereocentres - 30 of 30 defined stereocentres


More details:






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

(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2 H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetr [ACD/IUPAC Name]
(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2 H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetr [German] [ACD/IUPAC Name]
(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxyméthyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2 H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxyméthyl)tétrahy dro-2H-pyran-2-yl]oxy}-6-(hydroxyméthyl)tétr [French] [ACD/IUPAC Name]
ABD
ACARBOSE DERIVED HEXASACCHARIDE

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1277.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 215.4±6.0 kJ/mol
Flash Point: 726.3±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 206.1±0.4 cm3
#H bond acceptors: 30
#H bond donors: 20
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -6.37
ACD/LogD (pH 5.5): -7.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 489 Å2
Polarizability: 81.7±0.5 10-24cm3
Surface Tension: 126.3±5.0 dyne/cm
Molar Volume: 533.7±5.0 cm3

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