AVERMECTIN A1A

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Keyword(s): Human Neurotoxin
Molecule Category Free-form
UNII YRI17ZJ0WT
EPA CompTox DTXSID8058613

Structure

InChI Key AFSHKCWTGFDXJR-SQOHEDJBSA-N
Smiles [H][C@@]12OCC3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O[C@@]5([H])C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)C(C)=CC[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1OC)[C@@]23O
InChI
InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H74O14
Molecular Weight 886.51
AlogP 6.03
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 159.06
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 65195-51-9
NORMAN SUSDAT
FDA SRS YRI17ZJ0WT
CONTENTS