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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2R,3S,4S,5R,8R,9S,10S,11R)-2-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-10-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,3,5,9,11,13-hexamethyl-7,15-dioxabicyclo[10.2.1]pentadec-12-en-6-one
Synonyms Click here for help
EM-B enolether
Database Links Click here for help
CAS Registry No. 33275-72-8 (source: Scifinder)
GtoPdb PubChem SID 135652705
PubChem CID 10032648
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