ChemSpider 2D Image | (5xi)-4-Deoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-alpha-L-arabino-hexopyranosyl-(1->4)-alpha-D-gulopyranosyl-(1->4)-D-allose | C25H43NO19

(5ξ)-4-Deoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-L-arabino-hexopyranosyl-(1->4)-α-D-gulopyranosyl-(1->4)-D-allose

  • Molecular FormulaC25H43NO19
  • Average mass661.604 Da
  • Monoisotopic mass661.242920 Da
  • ChemSpider ID57488005

  • defined stereocentres - 17 of 18 defined stereocentres

More details:

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

(5ξ)-4-Deoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-L-arabino-hexopyranosyl-(1->4)-α-D-gulopyranosyl-(1->4)-D-allose [ACD/IUPAC Name]
(5ξ)-4-Desoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-L-arabino-hexopyranosyl-(1->4)-α-D-gulopyranosyl-(1->;4)-D-allose [German] [ACD/IUPAC Name]
(5ξ)-4-Désoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-yl]amino}-α-L-arabino-hexopyranosyl-(1->4)-α-D-gulopyranosyl-(1->;4)-D-allose [French] [ACD/IUPAC Name]
D-Allose, O(5ξ)-4-deoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-α-L-arabino-hexopyranosyl-(1->4)-O-α-D-gulopyranosyl-(1->4)- [ACD/Index Name]
(2R,3S,4R,5R)-4-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-[[(1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-1-CYCLOHEX-2-ENYL]AMINO]OXAN-2-YL]OXY-3,4-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-2,3,5,6-TETRAHYDROXY-HEXANAL

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1101.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 182.9±6.0 kJ/mol
Flash Point: 619.7±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 143.4±0.4 cm3
#H bond acceptors: 20
#H bond donors: 15
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -4.65
ACD/LogD (pH 5.5): -5.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 349 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 120.8±5.0 dyne/cm
Molar Volume: 376.1±5.0 cm3

Click to predict properties on the Chemicalize site


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