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Abamectin

CAT: 0013-GTR19161673-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19161673-01Size:500 mg
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Description
Avermectin B1 (Abamectin) is a widely used insecticide and anthelmintic.
CAS Number
71751-41-2
Product Name Alternative
Abamectin, Affirm, Avid, Avid EC, Avomec, EPA Pesticide Chemical Code 122804, HSDB 6941, MK 0936
Purity
>98% (HPLC)
Solubility
DMSO: 10 mM
Smiles
C[C@H]1[C@H] (O) [C@@H] (OC) C[C@H] (O[C@H]2[C@H] (C) O[C@@H] (O[C@@H] ([C@@H] (C) /C=C/C=C3CO[C@@]4 ([H]) [C@]\3 (O) [C@@]5 ([H]) C=C (C) [C@H]4O) /C (C) =C/C[C@]6 ([H]) C[C@H] (OC5=O) C[C@@]7 (O[C@H] (C (C) C) [C@@H] (C) C=C7) O6) C[C@@H]2OC) O1.C[C@H]8[C@H] (O) [C@@H] (OC) C[C@H] (O[C@H]9[C@H] (C) O[C@@H] (O[C@@H] ([C@@H] (C) /C=C/C=C%10CO[C@@]%11 ([H]) [C@]\%10 (O) [C@@]%12 ([H]) C=C (C) [C@H]%11O) /C (C) =C/C[C@]%13 ([H]) C[C@H] (OC%12=O) C[C@@]%14 (O[C@H] ([C@@H] (CC) C) [C@@H] (C) C=C%14) O%13) C[C@@H]9OC) O8
Molecular Formula
C48H72O14
Molecular Weight
873.09
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
Avermectin B (sub 1)

Chemical Information

Abamectin

Abamectin appears as odorless off-white to yellow crystals from methanol. Does not hydrolyze in water at pH 3, 5, 7. Used as an acaricide and insecticide.

CAS Number71751-41-2
PubChem CID9920327
IUPAC Name(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)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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;(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)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
Molecular FormulaC95H142O28
Molecular Weight1732.1
Topological Polar Surface Area340
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count28
Rotatable Bond Count15
Heavy Atom Count123
Formal Charge0
Complexity3430
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)O)OC)OC)\C)C.C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O
InChI
InChI=1S/C48H72O14.C47H70O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1
InChIKey
IBSREHMXUMOFBB-JFUDTMANSA-N
Chemical Structure
2D Structure
2D structure of Abamectin
CAS: 71751-41-2
CID: 9920327
Formula: C95H142O28
MW: 1732.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1732.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count28
Rotatable Bond Count15
Exact Mass1731.97211870
Monoisotopic Mass1730.96876387
Topological Polar Surface Area340 Ų
Heavy Atom Count123
Formal Charge0
Complexity3430
Isotope Atom Count0
Defined Atom Stereocenter Count39
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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