Molecule ID: mol1991
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.68 | AttenGpKa training set | 0 » -1 |
| 4.98 | IUPAC digitized pKa | 0 » -1 |
| 4.98 | Datawarrior | 0 » -1 |
| 4.98 | OCHEM | 0 » -1 |
| 4.98 | OCHEM | 0 » -1 |
| 4.98 | Hunt | 0 » -1 |
| 4.98 | OCHEM | 0 » -1 |
| 4.98 | QSARToolbox | 0 » -1 |
| 4.98 | QSARToolbox | 0 » -1 |