Synonyms: EM-B enolether
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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12
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Hydrogen bond donors
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3
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Rotatable bonds
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7
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Topological polar surface area
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145.61
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Molecular weight
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699.46
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XLogP
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2.51
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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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
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Isomeric SMILES
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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
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InChI
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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
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InChI Key
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RVWZXQUMKFWVJM-GKMPZCCESA-N
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