| CAS Number | 42935-24-0 |
| Catalog Number | AG00C0QD(AGN-PC-0RR539) |
| Chemical Name | p-Aminophenyl b-D-Cellobioside |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C18H27NO11/c19-7-1-3-8(4-2-7)27-17-15(26)13(24)16(10(6-21)29-17)30-18-14(25)12(23)11(22)9(5-20)28-18/h1-4,9-18,20-26H,5-6,19H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1 |
| InChI Key | OCHWUNNDLIWPAO-KFRZSCGFSA-N |
| MDL Number | MFCD07367628 |
| Molecular Formula | C18H27NO11 |
| Molecular Weight | 433.4071 |
| SMILES | Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |
| Synonyms | 4-Aminophenyl b-D-cellobioside,
42935-24-0,
p-Aminophenyl |A-D-Cellobioside,
C18H27NO11,
p-Aminophenyl -D-Cellobioside,
4-Aminophenyl beta-D-cellobioside,
ZINC87492954,
W0198,
W-202745,
4-Aminophenyl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside,
|
| Complexity | 534 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 433.158g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 433.41g/mol |
| Monoisotopic Mass | 433.158g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 205A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number