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Avermectin B1

CAT: 0926-OA16898-01Size: 0.05 kgDry Ice: NoHazardous: No
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CAT#:0926-OA16898-01Size:0.05 kg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
71751-41-2
Synonyms
MK-936; Agri-mek; Abamectin
MDL Number
MFCD28988550
Smiles
CC[C@H] (C) [C@H]1OC2 (C[C@@H]3C[C@@H] (C\C=C (/C) \[C@@H] (O[C@H]4C[C@H] (OC) [C@@H] (O[C@H]5C[C@H] (OC) [C@@H] (O) [C@H] (C) O5) [C@H] (C) O4) [C@@H] (C) \C=C\C=C\6/COC[C@@H]7[C@H] (O) C (=CC (C (=O) O3) [C@]67O) C) O2) C=C[C@@H]1C
Molecular Formula
C49H74O14
Molecular Weight
887.1 g/mol
Controlled
No

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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