Molecule ID: mol19159

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(CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

InChI: InChI=1S/C43H74N2O6/c1-11-48-37(39(7,8)47)29-20-27(4)34-35(50-29)36(46)41(10)31-13-12-30-38(5,6)32(14-15-42(30)25-43(31,42)17-16-40(34,41)9)51-33-24-44(18-19-49-33)21-28-22-45(23-28)26(2)3/h26-37,46-47H,11-25H2,1-10H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43+/m1/s1

Experimental Macro pKa Values

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