ChemSpider 2D Image | 4-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-4-O-(5-{[5-(alpha-L-arabinofuranosyloxy)-3-hydroxy-6-methyloctano yl]oxy}-3-hydroxy-6-methyloctanoyl)-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha,18xi)-3-{[alpha-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-24,28-dioxoole an-12-en-28-yl]-beta-D-galactopyranose | C92H148O46

4-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-xylopyranosyl-(1->4)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-(5-{[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-methyloctano yl]oxy}-3-hydroxy-6-methyloctanoyl)-6-deoxy-1-O-[(3β,5ξ,9ξ,16α,18ξ)-3-{[α-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-24,28-dioxoole an-12-en-28-yl]-β-D-galactopyranose

  • Molecular FormulaC92H148O46
  • Average mass1990.132 Da
  • Monoisotopic mass1988.924194 Da
  • ChemSpider ID21106469

  • defined stereocentres - 42 of 51 defined stereocentres

More details:

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

4-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-xylopyranosyl-(1->4)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-(5-{[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-methyloctano yl]oxy}-3-hydroxy-6-methyloctanoyl)-6-deoxy-1-O-[(3β,5ξ,9ξ,16α,18ξ)-3-{[α-D-galactopyranosyl-(1->;2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-24,28-dioxoole 
an-12-en-28-yl]-β-D-galactopyranose [ACD/IUPAC Name]
4-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-xylopyranosyl-(1->4)-6-desoxy-α-L-mannopyranosyl-(1->2)-4-O-(5-{[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-methyloctan oyl]oxy}-3-hydroxy-6-methyloctanoyl)-6-desoxy-1-O-[(3β,5ξ,9ξ,16α,18ξ)-3-{[α-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-24,28-dioxoo 
lean-12-en-28-yl]-β-D-galactopyranose [German] [ACD/IUPAC Name]
4-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-xylopyranosyl-(1->4)-6-désoxy-α-L-mannopyranosyl-(1->2)-4-O-(5-{[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-méthyloctan oyl]oxy}-3-hydroxy-6-méthyloctanoyl)-6-désoxy-1-O-[(3β,5ξ,9ξ,16α,18ξ)-3-{[α-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-24,28-dioxoo 
léan-12-én-28-yl]-β-D-galactopyranose [French] [ACD/IUPAC Name]
β-D-Galactopyranose, O-4-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-xylopyranosyl-(1->4)-O-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-[5-[[5-(α-L-arabinofuranosyl oxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-6-deoxy-1-O-[(3β,5ξ,9ξ,16α,18ξ)-3-[[O-α-D-galactopyranosyl-(1->2)-O-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyran uronosyl]oxy]-16-hydroxy-24,28-dioxoolean-12 [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 467.7±0.4 cm3
#H bond acceptors: 46
#H bond donors: 23
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 3
ACD/LogP: 4.64
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 717 Å2
Polarizability: 185.4±0.5 10-24cm3
Surface Tension: 86.7±5.0 dyne/cm
Molar Volume: 1306.4±5.0 cm3

Click to predict properties on the Chemicalize site


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