69790-31-4
Product Name:
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[[2-(4-carboxy-3-methyl-1,3-butadienyl)-2-hydroxy-1,3-dimethyl-5-oxo-3-cyclohexen-1-yl]methyl] ester, [1R-[1α(S*),2α,2(1E,3Z)]]- (9CI)
Formula:
C21H28O9
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COMPUTED DESCRIPTORS
| Molecular Weight | 424.4 g/mol |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 10 |
| Exact Mass | 424.17333247 g/mol |
| Monoisotopic Mass | 424.17333247 g/mol |
| Topological Polar Surface Area | 158 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 822 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |