ChemSpider 2D Image | 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE | C37H63NO28

4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE

  • Molecular FormulaC37H63NO28
  • Average mass969.886 Da
  • Monoisotopic mass969.353638 Da
  • ChemSpider ID3571968

  • defined stereocentres - 29 of 29 defined stereocentres

More details:

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

4,6-Dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(α-D-glucopyranosyl)-α-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-D-glucopyranosyl-(1->4)-α-D-glucopyranosyl
 -(1->4)-α-D-glucopyranose [ACD/IUPAC Name]
4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
4,6-Didesoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(α-D-glucopyranosyl)-α-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-D-glucopyranosyl-(1->4)-α-D-glucopyranosy
 l-(1->4)-α-D-glucopyranose [German] [ACD/IUPAC Name]
4,6-Didésoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(α-D-glucopyranosyl)-α-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-yl]amino}-α-D-glucopyranosyl-(1->4)-α-D-glucopyranosy
 l-(1->4)-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O-4,6-dideoxy-4-[[(1S,4R,5R,6S)-4-[(4-O-α-D-glucopyranosyl-α-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-α-D-glucopyranosyl-(1->4)
 -O-α-D-glucopyranosyl-(1->4)- [ACD/Index Name]
(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}o
(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
AAO

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1264.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 213.0±6.0 kJ/mol
Flash Point: 718.6±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 208.7±0.4 cm3
#H bond acceptors: 29
#H bond donors: 20
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -6.76
ACD/LogD (pH 5.5): -8.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 479 Å2
Polarizability: 82.7±0.5 10-24cm3
Surface Tension: 125.4±5.0 dyne/cm
Molar Volume: 536.4±5.0 cm3

Click to predict properties on the Chemicalize site


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