Molecule ID: mol21273

SMILES: CN(C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C

InChI: InChI=1S/C30H40N2O8/c1-26(2)19-13-20(31-37-12-10-32(5)6)28(4)18(29(19)16-36-22(33)14-21(29)39-26)7-9-27(3)23(17-8-11-35-15-17)38-25(34)24-30(27,28)40-24/h8,11,15,18-19,21,23-24H,7,9-10,12-14,16H2,1-6H3/b31-20-/t18-,19-,21-,23-,24+,27-,28-,29+,30+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.78 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization