ChemSpider 2D Image | (2S,3S,4R,5R,6R)-3-({(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)tetrahydro-
2H-pyran-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)tetrahydro-2H-pyran-3-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid | C26H41NO34S4

(2S,3S,4R,5R,6R)-3-({(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)tetrahydro- 2H-pyran-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)tetrahydro-2H-pyran-3-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC26H41NO34S4
  • Average mass1039.850 Da
  • Monoisotopic mass1039.039307 Da
  • ChemSpider ID17216115
  • defined stereocentres - 19 of 20 defined stereocentres


More details:






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

(2S,3S,4R,5R,6R)-3-({(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)tetrahydro- 2H-pyran-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)tetrahydro-2H-pyran-3-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4R,5R,6R)-3-({(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)tetrahydro- 2H-pyran-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)tetrahydro-2H-pyran-3-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2S,3S,4R,5R,6R)-3-({(2R,3R,4R,5S,6R)-3-acétamido-4,5-dihydroxy-6-[(sulfooxy)méthyl]tétrahydro-2H-pyran-2-yl}oxy)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)tétra hydro-2H-pyran-3-yl]oxy}-2-hydroxy-4-(sulfométhyl)-5-(sulfooxy)tétrahydro-2H-pyran-3-yl]oxy}-4,5-dihydroxytétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
(2S,3S,4R,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)oxan-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)oxan-3-yl]oxy}-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4,5-dihydroxy
(2S,3S,4R,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)oxan-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)oxan-3-yl]oxy}-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid
Calcilean
Clexane
Hepalean
HEPARIN REACTION PRODUCTS WITH N N-DIDODECYL-N-METHYL-1-DODECANAMINIUM CHLORIDE
Heparin LEO
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 190.5±0.4 cm3
#H bond acceptors: 35
#H bond donors: 14
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -4.90
ACD/LogD (pH 5.5): -16.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -16.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 589 Å2
Polarizability: 75.5±0.5 10-24cm3
Surface Tension: 148.8±5.0 dyne/cm
Molar Volume: 486.7±5.0 cm3

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