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  • Emamectin benzoate
Name:Emamectin benzoate
CAS No:155569-91-8

PRODUCT DESCRIPTION

【Name】
Emamectin benzoate
【CAS Registry number】
155569-91-8;(137512-74-4)
【Synonyms】
(4''R)-4''-Deoxy-4''-(methylamino)-avermectin B1 benzoate
【Molecular Formula】
C49H75NO13.C7H6O2;C48H73NO13.C7H6O2 (Products with the same molecular formula)
【Molecular Weight】
(1008.24);(994.21)
【Inchi】
InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1
【Canonical SMILES】
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)[NH2+]C)OC)OC)C)C.C1=CC=C(C=C1)C(=O)[O-]
【Isomers 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/4CO[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)[NH2+]C)OC)OC)C)
C.C1=CC=C(C=C1)C(=O)[O-]

Chemical and Physical Properties

【Melting Point】
141-146 °C
【Computed Properties】
Molecular Weight:1008.24004 [g/mol]
Molecular Formula:C56H81NO15
H-Bond Donor:3
H-Bond Acceptor:15
Rotatable Bond Count:9
Exact Mass:1007.560621
MonoIsotopic Mass:1007.560621
Topological Polar Surface Area:207
Heavy Atom Count:72
Formal Charge:0
Complexity:1850
Isotope Atom Count:0
Defined Atom Stereocenter Count:20
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:3
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

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