| Canonical Smiles | CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C)CO)O)O |
|---|---|
| IUPAC Name | N-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| InChIKey | HXQAUFSCNOLKJP-UHFFFAOYSA-N |
| INCHI | 1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29) |
| Isomeric SMILES | CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C)CO)O)O |
| Molecular Weight | 545.50 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Aminosaccharides |
| Direct Parent | N-acyl-alpha-hexosamines |
| Alternative Parents | Disaccharides O-glycosyl compounds Nitrobenzenes Nitroaromatic compounds Phenol ethers Phenoxy compounds Oxanes Acetamides Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-acyl-alpha-hexosamine - Disaccharide - Glycosyl compound - O-glycosyl compound - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Monocyclic benzene moiety - Oxane - Benzenoid - Acetamide - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary alcohol - Secondary carboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Acetal - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Carbonyl group - Organic zwitterion - Organic salt - Primary alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. |
| External Descriptors | Not available |
| Sensitivity | Heat Sensitive；Moisture sensitive |
|---|---|
| Melt Point(°C) | 279 - 282ºC |
| Molecular Weight | 545.500 g/mol |
| XLogP3 | -2.000 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 8 |
| Exact Mass | 545.186 Da |
| Monoisotopic Mass | 545.186 Da |
| Topological Polar Surface Area | 242.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 821.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
