ME36   Click here for help

GtoPdb Ligand ID: 1447

Synonyms: N-ethyl,N-methyl EM-A
Compound class: Synthetic organic
Comment: This compound has complex stereochemistry with multiple stereocentres, as represented by the image assigned the CAS number listed above. We represent ME36 as a flat structure, and our link to PubChem matches our structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 193.91
Molecular weight 747.48
XLogP 1.56
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(C1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)O)C)C)O)(C)O)C
Isomeric SMILES CCN(C1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)O)C)C)O)(C)O)C
InChI InChI=1S/C38H69NO13/c1-14-26-38(11,46)31(42)21(5)28(40)19(3)17-36(9,45)33(52-35-29(41)25(39(12)15-2)16-20(4)48-35)22(6)30(23(7)34(44)50-26)51-27-18-37(10,47-13)32(43)24(8)49-27/h19-27,29-33,35,41-43,45-46H,14-18H2,1-13H3
InChI Key DYYAPFZVDGCKCL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
14-ethyl-6-[4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Synonyms Click here for help
N-ethyl,N-methyl EM-A
Database Links Click here for help
CAS Registry No. 110469-03-9 (source: Scifinder)
GtoPdb PubChem SID 135652703
PubChem CID 14487390
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