ChemSpider 2D Image | 4,6-Dideoxy-4-{[(1S,4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-erythro-hexopyranosyl-(1->4)-D-erythro-hexopyranosyl-(1->4)-D-glycero-hexopyranose | C25H43NO18

4,6-Dideoxy-4-{[(1S,4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-α-D-erythro-hexopyranosyl-(1->4)-D-erythro-hexopyranosyl-(1->4)-D-glycero-hexopyranose

  • Molecular FormulaC25H43NO18
  • Average mass645.605 Da
  • Monoisotopic mass645.247986 Da
  • ChemSpider ID17467697

  • defined stereocentres - 13 of 19 defined stereocentres

More details:

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

(4ξ)-4,6-Dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-D-xylo-hexopyranosyl-(1->4)-(4ξ)-D-xylo-hexopyranosyl-(1->4)-(4ξ)-D-xylo-hexopyranose [ACD/IUPAC Name]
(4ξ)-4,6-Didesoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-D-xylo-hexopyranosyl-(1->4)-(4ξ)-D-xylo-hexopyranosyl-(1->4)-(4ξ)-D-xylo-hexopyranose [German] [ACD/IUPAC Name]
(4ξ)-4,6-Didésoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-yl]amino}-D-xylo-hexopyranosyl-(1->4)-(4ξ)-D-xylo-hexopyranosyl-(1->4)-(4ξ)-D-xylo-hexopyranose [French] [ACD/IUPAC Name]
4,6-Dideoxy-4-{[(1S,4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-α-D-erythro-hexopyranosyl-(1->4)-D-erythro-hexopyranosyl-(1->4)-D-glycero-hexopyranose
D-xylo-Hexopyranose, O(4ξ)-4,6-dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-xylo-hexopyranosyl-(1->4)-O(4ξ)-D-xylo-hexopyranosyl-(1->4)-, (4ξ)- [ACD/Index Name]
(2S,3R,5S,6R)-5-(((2R,3R,5S,6R)-5-(((2R,3R,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol
(2S,3R,5S,6R)-5-((2R,3R,5S,6R)-5-((2R,3R,5S,6R)-3,4-dihydroxy-6-methyl-5-((1S,4R,5S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-enylamino)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydroxy-6-(hydroxymethyl)

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

Density: 1.7±0.1 g/cm3
Boiling Point: 971.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.5±6.0 kJ/mol
Flash Point: 541.4±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 141.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 14
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -4.16
ACD/LogD (pH 5.5): -5.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 114.6±5.0 dyne/cm
Molar Volume: 369.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement