ME67   Click here for help

GtoPdb Ligand ID: 1449

Synonyms: EM-B enolether
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 145.61
Molecular weight 699.46
XLogP 2.51
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(C2(OC(=C(C)C2)C(C(C1C)O)C)C)OC1OC(C)CC(C1O)N(C)C
Isomeric SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@]2(OC(=C(C)C2)[C@@H]([C@H]([C@@H]1C)O)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C
InChI InChI=1S/C37H65NO11/c1-14-26-20(4)28(39)21(5)30-18(2)16-37(10,49-30)33(48-35-29(40)25(38(11)12)15-19(3)44-35)22(6)31(23(7)34(42)46-26)47-27-17-36(9,43-13)32(41)24(8)45-27/h19-29,31-33,35,39-41H,14-17H2,1-13H3/t19-,20-,21-,22+,23-,24+,25+,26-,27+,28+,29-,31+,32+,33-,35+,36-,37+/m1/s1
InChI Key RVWZXQUMKFWVJM-GKMPZCCESA-N
References
1. Thielemans L, Depoortere I, Perret J, Robberecht P, Liu Y, Thijs T, Carreras C, Burgeon E, Peeters TL. (2005)
Desensitization of the human motilin receptor by motilides.
J. Pharmacol. Exp. Ther., 313 (3): 1397-405. [PMID:15764739]