(-)-OLIGOMYCIN C

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4F7MA81184
EPA CompTox DTXSID301316788

Structure

InChI Key CMMLZMMKTYEOKV-RDKHTNMBSA-N
Smiles CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C
InChI
InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H74O10
Molecular Weight 774.53
AlogP 6.77
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 159.82
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 11052-72-5
NORMAN SUSDAT
FDA SRS 4F7MA81184
PubChem 5281901
ChemSpider 16735942.0
CONTENTS