Molecule ID: mol19156

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

InChI: InChI=1S/C42H72N2O7/c1-10-48-36(38(5,6)46)28-21-26(2)33-34(50-28)35(45)40(8)30-12-11-29-37(3,4)31(13-14-41(29)25-42(30,41)16-15-39(33,40)7)51-32-24-44(18-20-49-32)27-22-43(23-27)17-19-47-9/h26-36,45-46H,10-25H2,1-9H3/t26-,28-,29+,30+,31+,32+,33+,34+,35+,36+,39-,40-,41-,42+/m1/s1

Experimental Macro pKa Values

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