ChemSpider 2D Image | GalNAcFucGlcNAcThrNAc-I | C28H47N3O18

GalNAcFucGlcNAcThrNAc-I

  • Molecular FormulaC28H47N3O18
  • Average mass713.682 Da
  • Monoisotopic mass713.285461 Da
  • ChemSpider ID24606158
  • defined stereocentres - 17 of 17 defined stereocentres


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

(1E)-N-[(2S,3R)-3-({2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-α-D-galactopyranosyl-(1->2)-6-deoxy-α-L-galactopyranosyl-(1->3)-2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-glucopyranosyl} oxy)-1-hydroxy-4-oxo-2-butanyl]ethanimidic acid [ACD/IUPAC Name]
(1E)-N-[(2S,3R)-3-({2-Desoxy-2-[(E)-(1-hydroxyethyliden)amino]-α-D-galactopyranosyl-(1->2)-6-desoxy-α-L-galactopyranosyl-(1->3)-2-desoxy-2-[(E)-(1-hydroxyethyliden)amino]-β-D-glucopyranosyl }oxy)-1-hydroxy-4-oxo-2-butanyl]ethanimidsäure [German] [ACD/IUPAC Name]
Acetamide, N-[(1S,2R)-2-[[O-2-(acetylamino)-2-deoxy-α-D-galactopyranosyl-(1->2)-O-6-deoxy-α-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-1-(hydroxymethyl)-3-oxo propyl]- [ACD/Index Name]
Acide (1E)-N-[(2S,3R)-3-({2-désoxy-2-[(E)-(1-hydroxyéthylidène)amino]-α-D-galactopyranosyl-(1->2)-6-désoxy-α-L-galactopyranosyl-(1->3)-2-désoxy-2-[(E)-(1-hydroxyéthylidène)amino]-β-D-glucop yranosyl}oxy)-1-hydroxy-4-oxo-2-butanyl]éthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-[(1S,2R)-2-[[O-2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-α-D-galactopyranosyl-(1->2)-O-6-deoxy-α-L-galactopyranosyl-(1->3)-2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-bet a-D-glucopyranosyl]oxy]-1-(hydroxymethyl)-3-oxopropyl]-, (1E)- [ACD/Index Name]
GalNAcFucGlcNAcThrNAc-I
N-[(2S,3R)-3-{[2-Acetamido-2-deoxy-α-D-galactopyranosyl-(1->2)-6-deoxy-α-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-β-D-glucopyranosyl]oxy}-1-hydroxy-4-oxo-2-butanyl]acetamide [ACD/IUPAC Name]
N-[(2S,3R)-3-{[2-Acetamido-2-desoxy-α-D-galactopyranosyl-(1->2)-6-desoxy-α-L-galactopyranosyl-(1->3)-2-acetamido-2-desoxy-β-D-glucopyranosyl]oxy}-1-hydroxy-4-oxo-2-butanyl]acetamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-3-{[2-Acétamido-2-désoxy-α-D-galactopyranosyl-(1->2)-6-désoxy-α-L-galactopyranosyl-(1->3)-2-acétamido-2-désoxy-β-D-glucopyranosyl]oxy}-1-hydroxy-4-oxo-2-butanyl]acétamide [French] [ACD/IUPAC Name]
3-acetamido-3-deoxythreose)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 1054.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 174.7±6.0 kJ/mol
Flash Point: 591.4±37.1 °C
Index of Refraction: 1.651
Molar Refractivity: 150.9±0.5 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.51
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.51
Polar Surface Area: 332 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 413.4±7.0 cm3

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