D-Glucose, O-4,6-dideoxy-4-((4-(alpha-D-glucopyranosyloxy)-2,3,6-trihydroxy-5-(hydroxymethyl)cycloexyl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-, (1S-(1alpha,2alpha,3beta,4alpha,5beta,6beta))-

HCID 129010974

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Basic information

CAS: 80955-60-8
Standard SMILES: C[C@H]1O[C@H](OC2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)[C@H]1O
InChIKey: OZSZRVSEBYWMLY-SOPQQFSOSA-N
Molecular formula: C43H75NO34
Average molar mass: 1,150 g/mol
Monoisotopic mass: 1,149.4170485

Names & identifiers

Preferred name: D-Glucose, O-4,6-dideoxy-4-((4-(alpha-D-glucopyranosyloxy)-2,3,6-trihydroxy-5-(hydroxymethyl)cycloexyl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-, (1S-(1alpha,2alpha,3beta,4alpha,5beta,6beta))-
IUPAC: (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,5R,6S)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
English name: oligostatin E
Molecular formula: C43H75NO34
Molecular weight: 1150.05

Names & synonyms

D-Glucose, O-4,6-dideoxy-4-((4-(alpha-D-glucopyranosyloxy)-2,3,6-trihydroxy-5-(hydroxymethyl)cycloexyl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-, (1S-(1alpha,2alpha,3beta,4alpha,5beta,6beta))-oligostatin ED-Glucose, O-α-D-glucopyranosyl-(1→4)-C-1,5-dideoxy-5-(hydroxymethyl)-D-chiro-inositol-1-ylimino-(1→4)-O-4,6-dideoxy-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-

Database identifiers

CAS: 80955-60-8
PubChem CID: 129010974

Properties

Computed structural properties

XLogP: -14.5
Topological polar surface area: 579 Å²
Hydrogen bond donors: 24
Hydrogen bond acceptors: 35
Rotatable bonds: 18
Heavy atoms: 78
Formal charge: 0
Complexity: 1,840

Physicochemical properties

Boiling point: 1462.5 · 1462.5±65.0 °C(Predicted)
Density: 1.81 · 1.81±0.1 g/cm3(Predicted)
pka: 12.39 · 12.39±0.20(Predicted)

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