Molecule ID: mol19158

SMILES: CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

InChI: InChI=1S/C41H70N2O7/c1-9-47-35(37(5,6)46)27-20-25(2)32-33(49-27)34(45)39(8)29-11-10-28-36(3,4)30(12-13-40(28)24-41(29,40)15-14-38(32,39)7)50-31-23-43(17-19-48-31)26-21-42(22-26)16-18-44/h25-35,44-46H,9-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33+,34+,35+,38-,39-,40-,41+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization