Molecule ID: mol19149

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(CC(=O)N6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

InChI: InChI=1S/C41H68N2O7/c1-9-47-35(37(5,6)46)26-21-25(2)32-33(49-26)34(45)39(8)28-12-11-27-36(3,4)29(13-14-40(27)24-41(28,40)16-15-38(32,39)7)50-31-23-42(19-20-48-31)22-30(44)43-17-10-18-43/h25-29,31-35,45-46H,9-24H2,1-8H3/t25-,26-,27+,28+,29+,31+,32+,33+,34+,35+,38-,39-,40-,41+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.20 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization