AVERMECTIN B1A

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII K54ZMM929K
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RRZXIRBKKLTSOM-HVJGFLBESA-N
Smiles CCC(C)C1O[C@@]2(C[C@@H]3CC(C\C=C(/C)\[C@@H](OC4C[C@H](OC)[C@@H](OC5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/COC7[C@H](O)C(=CC(C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H72O14
Molecular Weight 873.08
AlogP 4.69
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 170.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 62.0

Cross References

Resources Reference
ChEMBL CHEMBL158698
FDA SRS K54ZMM929K
CONTENTS