| CAS Number | 66895-33-8 |
| Catalog Number | AG00FBER(AGN-PC-09SIJL) |
| Chemical Name | 4-Methylumbelliferyl α-L-idopyranosiduronic acid cyclohexylammonium salt |
| IUPAC Name | cyclohexanamine;(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C16H16O9.C6H13N/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22;7-6-4-2-1-3-5-6/h2-5,11-14,16,18-20H,1H3,(H,21,22);6H,1-5,7H2/t11-,12-,13+,14+,16+;/m0./s1 |
| InChI Key | GTQICDDVIGZFCZ-OMZMBYLHSA-N |
| MDL Number | MFCD00037005 |
| Molecular Formula | C22H29NO9 |
| Molecular Weight | 451.4670 |
| SMILES | CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)ccc12.NC4CCCCC4 |
| Synonyms | 66895-33-8,
4-Methylumbelliferyl alpha-L-idopyranosiduronic acid cyclohexylammonium salt,
C22H29NO9,
AKOS027381121,
W0263,
4-Methylumbelliferyl |A-L-Iduronic Acid Cyclohexylammonium Salt,
4-Methylumbelliferyl |A-L-Idopyranosiduronic Acid Cyclohexylammonium Salt,
4-Methylumbelliferyl a-L-idopyranosiduronic acid cyclohexylammonium salt,
4-METHYLUMBELLIFERYLA-L-IDOPYRANOSIDURONICACID,CYCLOHEXYLAMMONIUMSALT,
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-idopyranosiduronic acid cyclohexylammonium salt,
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| Complexity | 620 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 451.184g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 451.472g/mol |
| Monoisotopic Mass | 451.184g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 169A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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