Structure Database (LMSD)
Common Name
Avermectin B1b
Systematic Name
Synonyms
3D model of Avermectin B1b
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Biological Context
Avermectin B1b is a minor component of avermectin broth.1 Avermectins, including avermectin B1b, are used broadly against nematodes, ticks, flies, and ants.1
This information has been provided by Cayman Chemical
References
1. Duke, S.O., Cantrell, C.L., Meepagala, K.M., et al. Natural toxins for use in pest management. Toxins (Basel) 2(8), 1943-1962 (2010).
String Representations
InChiKey (Click to copy)
ZFUKERYTFURFGA-PVVXTEPVSA-N
InChi (Click to copy)
InChI=1S/C47H70O14/c1-24(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/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
SMILES (Click to copy)
[C@@]12(C=C[C@@H]([C@H](O1)C(C)C)C)O[C@H]1C[C@@H](C2)OC([C@@H]2C=C([C@H]([C@@]3([C@]2(C(=CC=C[C@@H]([C@@H](C(C)=CC1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)C2)[C@@H](OC)C1)C)CO3)O)[H])O)C)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
7
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
842.36
Topological Polar Surface Area
182.48
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
14
logP
9.85
Molar Refractivity
231.37
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Updated at
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