Basic information
- CAS
132194-17-3- Standard SMILES
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C)C(O)C(OC2OC(COC(C)=O)C(O)C(OC(C)C(=O)O)C2NC(C)=O)C1NC(C)=O- InChIKey
PXNAZVMNQPLLQE-UHFFFAOYSA-N- Molecular formula
- C29H47N3O18
- Average molar mass
- 725.7 g/mol
- Monoisotopic mass
- 725.28546166
Overview
structure given in first source
Names & identifiers
- Preferred name
- O-specific antigen, Yersinia ruckerii
- IUPAC
- 2-[3-acetamido-2-[3-acetamido-2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-hydroxyoxan-4-yl]oxypropanoic acid
- English name
- O-specific antigen, Yersinia ruckerii
- Molecular formula
- C29H47N3O18
- Molecular weight
- 725.69
Names & synonyms
O-Specific antigen, yersinia ruckerii132194-17-3O-Specific antigen, YRRefChem:167300DTXSID109275726-O-Acetyl-3-O-(1-carboxyethyl)-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->3)-2,6-dideoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->3)-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranoseβ-D-Glucopyranose, O-(N-acetyl-6-O-acetyl-α-muramosyl)-(1→3)-O-2-(acetylamino)-2,6-dideoxy-α-D-glucopyranosyl-(1→3)-2-(acetylamino)-2-deoxy- (9CI)
Database identifiers
- CAS
132194-17-3- PubChem CID
- 195705
- DTXSID
DTXSID10927572
Properties
Computed structural properties
- XLogP
- -4.7
- Topological polar surface area
- 307 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 14
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 1103.4 · 1103.4±65.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 3.43 · 3.43±0.10(Predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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