O-I(2)-D-Galactopyranosyl-(1a4)-O-2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl-(1a6)-O-[3-O-sulfo-I(2)-D-galactopyranosyl-(1a3)]-O-I(2)-D-galactopyranosyl-(1a4)-D-glucose

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Basic information

CAS: 1620062-38-5
Standard SMILES: CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: NVKKSYAGQIXDLW-NMYLCNHASA-N
Molecular formula: C32H55NO29S
Average molar mass: 949.8 g/mol
Monoisotopic mass: 949.25804589

Names & identifiers

Preferred name: O-I(2)-D-Galactopyranosyl-(1a4)-O-2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl-(1a6)-O-[3-O-sulfo-I(2)-D-galactopyranosyl-(1a3)]-O-I(2)-D-galactopyranosyl-(1a4)-D-glucose
IUPAC: [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

Names & synonyms

DTXSID7010996971620062-38-5O-I(2)-D-Galactopyranosyl-(1a4)-O-2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl-(1a6)-O-[3-O-sulfo-I(2)-D-galactopyranosyl-(1a3)]-O-I(2)-D-galactopyranosyl-(1a4)-D-glucose

Database identifiers

CAS: 1620062-38-5
PubChem CID: 165366294
DTXSID: DTXSID701099697

Properties

Computed structural properties

XLogP: -11.3
Topological polar surface area: 495 Å²
Hydrogen bond donors: 17
Hydrogen bond acceptors: 29
Rotatable bonds: 20
Heavy atoms: 63
Formal charge: 0
Complexity: 1,550

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Compound notes

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