| CAS Number | 23451-01-6 |
| Catalog Number | AG00C2EZ(AGN-PC-0QZQ3P) |
| Chemical Name | Physcion-8-O-β-D-glucoside |
| IUPAC Name | 1-hydroxy-6-methoxy-3-methyl-8-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| InChI | InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14?,18-,20?,21?,22-/m1/s1 |
| InChI Key | POMKXWCJRHNLRP-GABPCYFUSA-N |
| MDL Number | MFCD22124988 |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.4041 |
| SMILES | Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)C2=O |
| Synonyms | 23451-01-6,
POMKXWCJRHNLRP-GABPCYFUSA-N,
Physcion-8-O-beta-D-glucopyranoside,
|
| Complexity | 715 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 446.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 446.408g/mol |
| Monoisotopic Mass | 446.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 163A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
Lot Number