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8,9-Z-Abamectin B1a

CAT: 0804-HY-W1004917Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W1004917Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
8,9-Z-Abamectin B1a is the 8,9-Z-isomer of Abamectin B1a. Avermectin B1a is an antiparasitic agent that paralyzes nematodes[1][2].
CAS Number
113665-89-7
UNSPSC
12352005
Target
Drug Isomer; Parasite
Related Pathways
Anti-infection; Others
Field of Research
Infection
Smiles
O=C1OC(C[C@@]2(O[C@H]([C@@H](C)CC)[C@@H](C)C=C2)O3)C[C@H]3C/C=C(C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)C(O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C6[C@]7(O)[C@H]1C=C(C)[C@@H](O)C7OC/6
Molecular Formula
C48H72O14
Molecular Weight
873.08
References & Citations
[1]Sun Y, et al. Bioaccumulation and elimination of avermectin B1a in the earthworms (Eisenia fetida) . Chemosphere. 2005 Jul;60 (5) :699-704.|[2]Payne GT, et al. Activation of gamma-aminobutyric acid insensitive chloride channels in mouse brain synaptic vesicles by avermectin B1a. J Biochem Toxicol. 1991 Winter;6 (4) :283-92.
Shipping Conditions
Room temperature
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

8,9-Z-Abamectin B1a
CAS Number113665-89-7
PubChem CID138394064
IUPAC Name(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,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
Molecular FormulaC48H72O14
Molecular Weight873.1
XLogP3.8
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1730
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
InChI
InChI=1S/C48H72O14/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/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
RRZXIRBKKLTSOM-WEWDGTPISA-N
Chemical Structure
2D Structure
2D structure of 8,9-Z-Abamectin B1a
CAS: 113665-89-7
CID: 138394064
Formula: C48H72O14
MW: 873.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.1
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass872.49220697
Monoisotopic Mass872.49220697
Topological Polar Surface Area170 Ų
Heavy Atom Count62
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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