Lipo-chitooligosaccharide

HCID 138394591

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Basic information

CAS: 168843-28-5
Standard SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]([C@H](O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PXQAMVFVNSKEFN-NGCHAASRSA-N
Molecular formula: C56H97N5O26
Average molar mass: 1,256.4 g/mol
Monoisotopic mass: 1,255.64217822

Names & identifiers

Preferred name: Lipo-chitooligosaccharide
IUPAC: (Z)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-11-enamide

Names & synonyms

168843-28-5Lipo-chitooligosaccharideDTXSID808949692-Deoxy-2-[(11Z)-octadec-11-enamido]-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucoseD-Glucose, O-2-deoxy-2-[[(11Z)-1-oxo-11-octadecen-1-yl]amino]-?-D-glucopyranosyl-(1?4)-O-2-(acetylamino)-2-deoxy-?-D-glucopyranosyl-(1?4)-O-2-(acetylamino)-2-deoxy-?-D-glucopyranosyl-(1?4)-O-2-(acetylamino)-2-deoxy-?-D-glucopyranosyl-(1?4)-2-(acetylamino)-2-deoxy-

Database identifiers

CAS: 168843-28-5
PubChem CID: 138394591
DTXSID: DTXSID80894969

Properties

Computed structural properties

XLogP: -4
Topological polar surface area: 479 Å²
Hydrogen bond donors: 17
Hydrogen bond acceptors: 26
Rotatable bonds: 37
Heavy atoms: 87
Formal charge: 0
Complexity: 2,110

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