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Chemical structure of Emamectin Benzoate

GC35975

Emamectin Benzoate

Also known as benzoic acid;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

Emamectin Benzoate (MK-244) is an orally active nervoussystem toxicant by binding g-aminobutyric (GABA) receptor in insects

ChemicalCAS155569-91-8MW1008.24FormulaC56H81NO15
CAS number
155569-91-8
Molecular weight
1008.24
Formula
C56H81NO15
Solubility
DMSO： ≥ 31 mg/mL (16·49 mM)
InChIKey
GCKZANITAMOIAR-XWVCPFKXSA-N
Catalogue number
GC35975
Brand
GLPBIO
Computed properties PubChem CID 11650986 · TPSA 199 Ų · H-bond donors 4 · H-bond acceptors 16
TPSA
199 Ų
H-bond donors
4
H-bond acceptors
16
Rotatable bonds
10
Heavy atoms
72

SMILES CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)\C)C.C1=CC=C(C=C1)C(=O)O

Computed descriptors from PubChem (CID 11650986), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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