Molecule ID: mol17561
SMILES: CC(C1CC1C(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C
InChI: InChI=1S/C25H40O4/c1-13(16-12-17(16)23(28)29)18-4-5-19-22-20(7-9-25(18,19)3)24(2)8-6-15(26)10-14(24)11-21(22)27/h13-22,26-27H,4-12H2,1-3H3,(H,28,29)/t13?,14?,15-,16?,17?,18?,19+,20+,21+,22+,24?,25?/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.01 | OCHEM | 0 » -1 |
| 5.01 | Baltruschat ChEMBL | 0 » -1 |