IVERMECTIN B1B

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0W28CYI3TU
EPA CompTox DTXSID3023182

Structure

InChI Key VARHUCVRRNANBD-PVVXTEPVSA-N
Smiles CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\C=C\3/C)O[C@@]7(CC[C@H](C)[C@H](O7)C(C)C)C6)[C@]45O)C)O[C@@H](C)[C@@H]1O
InChI
InChI=1/C47H72O14/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/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H72O14
Molecular Weight 860.49
AlogP 5.21
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 170.06
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 70209-81-3
NORMAN SUSDAT
FDA SRS 0W28CYI3TU
CONTENTS