| CAS Number | 952068-57-4 |
| Catalog Number | AG01DDGL(AGN-PC-0WOL0S) |
| Chemical Name | ParishinE |
| IUPAC Name | 2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid |
| InChI | InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1 |
| InChI Key | XAIUTKHLNZBMEG-HUNOYVTQSA-N |
| MDL Number | MFCD29048569 |
| Molecular Formula | C19H24O13 |
| Molecular Weight | 460.3861 |
| SMILES | OC(C(=O)O)(CC(=O)O)CC(OCC1=CC=C(C=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)=O |
| Synonyms | PARISHIN E,
952068-57-4,
ParishinE,
AKOS030530170,
ACN-047000,
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| Complexity | 662 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 460.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 460.388g/mol |
| Monoisotopic Mass | 460.122g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 221A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number