ChemSpider 2D Image | (4xi)-alpha-L-threo-Pentopyranosyl-(1->3)-alpha-D-xylopyranosyl-(1->4)-(4xi)-6-deoxy-alpha-L-lyxo-hexopyranosyl-(1->2)-(4xi)-6-deoxy-4-O-[(3S,5S,6S)-3-hydroxy-5-{[(3S,5S,6S)-3-hydroxy-6-methyl-5-(alph a-L-glycero-pentofuranosyloxy)octanoyl]oxy}-6-methyloctanoyl]-1-O-[(3beta,16alpha)-16-hydroxy-3-{[beta-D-idopyranosyl-(1->2)-[beta-D-ribopyranosyl-(1->3)]-D-allopyranuronosyl]oxy}-24,28-dioxoolean-12- en-28-yl]-beta-D-xylo-hexopyranose | C92H148O46

(4ξ)-α-L-threo-Pentopyranosyl-(1->3)-α-D-xylopyranosyl-(1->4)-(4ξ)-6-deoxy-α-L-lyxo-hexopyranosyl-(1->2)-(4ξ)-6-deoxy-4-O-[(3S,5S,6S)-3-hydroxy-5-{[(3S,5S,6S)-3-hydroxy-6-methyl-5-(alph a-L-glycero-pentofuranosyloxy)octanoyl]oxy}-6-methyloctanoyl]-1-O-[(3β,16α)-16-hydroxy-3-{[β-D-idopyranosyl-(1->2)-[β-D-ribopyranosyl-(1->3)]-D-allopyranuronosyl]oxy}-24,28-dioxoolean-12- en-28-yl]-β-D-xylo-hexopyranose

  • Molecular FormulaC92H148O46
  • Average mass1990.132 Da
  • Monoisotopic mass1988.924194 Da
  • ChemSpider ID28285537

  • defined stereocentres - 46 of 52 defined stereocentres

More details:

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(4ξ)-α-L-threo-Pentopyranosyl-(1->3)-α-D-xylopyranosyl-(1->4)-(4ξ)-6-deoxy-α-L-lyxo-hexopyranosyl-(1->2)-(4ξ)-6-deoxy-4-O-[(3S,5S,6S)-3-hydroxy-5-{[(3S,5S,6S)-3-hydroxy-6-methyl-5-(alph a-L-glycero-pentofuranosyloxy)octanoyl]oxy}-6-methyloctanoyl]-1-O-[(3β,16α)-16-hydroxy-3-{[β-D-idopyranosyl-(1->2)-[β-D-ribopyranosyl-(1->3)]-D-allopyranuronosyl]oxy}-24,28-dioxoolean-12-
 en-28-yl]-β-D-xylo-hexopyranose [ACD/IUPAC Name]
(4ξ)-α-L-threo-Pentopyranosyl-(1->3)-α-D-xylopyranosyl-(1->4)-(4ξ)-6-desoxy-α-L-lyxo-hexopyranosyl-(1->2)-(4ξ)-6-desoxy-4-O-[(3S,5S,6S)-3-hydroxy-5-{[(3S,5S,6S)-3-hydroxy-6-methyl-5-(al pha-L-glycero-pentofuranosyloxy)octanoyl]oxy}-6-methyloctanoyl]-1-O-[(3β,16α)-16-hydroxy-3-{[β-D-idopyranosyl-(1->2)-[β-D-ribopyranosyl-(1->3)]-D-allopyranuronosyl]oxy}-24,28-dioxoolean-1
 2-en-28-yl]-β-D-xylo-hexopyranose [German] [ACD/IUPAC Name]
(4ξ)-α-L-thréo-Pentopyranosyl-(1->3)-α-D-xylopyranosyl-(1->4)-(4ξ)-6-désoxy-α-L-lyxo-hexopyranosyl-(1->2)-(4ξ)-6-désoxy-4-O-[(3S,5S,6S)-3-hydroxy-5-{[(3S,5S,6S)-3-hydroxy-6-méthyl-5-(al pha-L-glycéro-pentofuranosyloxy)octanoyl]oxy}-6-méthyloctanoyl]-1-O-[(3β,16α)-16-hydroxy-3-{[β-D-idopyranosyl-(1->2)-[β-D-ribopyranosyl-(1->3)]-D-allopyranuronosyl]oxy}-24,28-dioxooléan-1
 2-én-28-yl]-β-D-xylo-hexopyranose [French] [ACD/IUPAC Name]
β-D-xylo-Hexopyranose, O(4ξ)-α-L-threo-pentopyranosyl-(1->3)-O-α-D-xylopyranosyl-(1->4)-O(4ξ)-6-deoxy-α-L-lyxo-hexopyranosyl-(1->2)-6-deoxy-4-O-[(3S,5S,6S)-3-hydroxy-5-[[(3S,5S,6S)-3- hydroxy-6-methyl-1-oxo-5-(α-L-glycero-pentofuranosyloxy)octyl]oxy]-6-methyl-1-oxooctyl]-1-O-[(3β,16α)-16-hydroxy-3-[[O-β-D-idopyranosyl-(1->2)-O-[β-D-ribopyranosyl-(1->3)]-D-allopyran 
uronosyl]oxy]-24,28-dioxoolean-12-en-28-yl]- [ACD/Index Name]
QS-21-xylose

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: 1.634
Molar Refractivity: 467.7±0.4 cm3
#H bond acceptors: 46
#H bond donors: 23
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: 4.95
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
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: 86.4±5.0 dyne/cm
Molar Volume: 1307.2±5.0 cm3

Click to predict properties on the Chemicalize site


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