| CAS Number | 117436-78-9 |
| Catalog Number | AG008X41(AGN-PC-0PAHUQ) |
| Chemical Name | Chitotriose Trihydrochloride Hydrate |
| IUPAC Name | (3S,5S,6S)-5-amino-6-[(3S,5S,6S)-5-amino-6-[(3S,5S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;trihydrochloride |
| InChI | InChI=1S/C18H35N3O13.3ClH/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17;;;/h4-18,22-29H,1-3,19-21H2;3*1H/t4?,5?,6?,7-,8-,9-,10+,11?,12?,13?,14+,15+,16+,17-,18-;;;/m0.../s1 |
| InChI Key | XTVOJWIUUCPOIF-VMCMTGCNSA-N |
| MDL Number | MFCD00210268 |
| Molecular Formula | C18H40Cl3N3O14 |
| Molecular Weight | 628.8809 |
| SMILES | N[C@H]([C@H]([C@@H]1O[C@@H]([C@@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@H]3O)N)O[C@@H]([C@H]3O)CO)O)N)O[C@@H]2CO)O)C(O[C@@H]1CO)O.[H]Cl.[H]Cl.[H]Cl.[H]O[H] |
| Synonyms | Chitosan Trimer,
117436-78-9,
DTXSID20743982,
2-Amino-2-deoxy-beta-D-threo-hexopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-threo-hexopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-threo-hexopyranose--hydrogen chloride (1/3),
Chitotriose Trihydrochloride,
C2642,
|
| Complexity | 652 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 9 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 609.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 14 |
| Isotope Atom Count | 0 |
| Molecular Weight | 610.86g/mol |
| Monoisotopic Mass | 609.147g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 286A^2 |
| Undefined Atom Stereocenter Count | 6 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number