| CAS Number | 106927-48-4 |
| Catalog Number | AG007BEY(AGN-PC-01YSA6) |
| Chemical Name | 4-Nitrophenyl β-D-Cellotrioside |
| IUPAC Name | 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2 |
| InChI Key | BETIRLUWOMCBBJ-UHFFFAOYSA-N |
| MDL Number | MFCD00133737 |
| Molecular Formula | C24H35NO18 |
| Molecular Weight | 625.5306 |
| SMILES | OC[C@H]([C@@H](O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O1)[C@H](O)[C@H]3O)O[C@H]3OC4=CC=C([N+]([O-])=O)C=C4 |
| Synonyms | 106927-48-4,
4-Nitrophenyl |A-D-cellotrioside,
4-Nitrophenyl beta-D-cellotrioside,
AC1N2T2W,
CTK8F1230,
DTXSID90399334,
4-Nitrophenyl -D-cellotrioside,
AKOS030255521,
RT-009823,
FT-0672859,
2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol,
4-Nitrophenyl b-D-cellotrioside,
CID4101626,
CID 4101626,
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| Complexity | 889 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 625.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 18 |
| Hydrogen Bond Donor Count | 10 |
| Isotope Atom Count | 0 |
| Molecular Weight | 625.533g/mol |
| Monoisotopic Mass | 625.185g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 304A^2 |
| Undefined Atom Stereocenter Count | 15 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -4.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number