PECOCYCLINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0CG6O25ZC4

Structure

InChI Key SVLZSFQGVYHJHR-PGLOATHZSA-N
Smiles CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(=C(/O)NCN5CCCC(C5)C(O)=O)C1=O
InChI
InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,19-21,33,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13?,15-,16-,19?,20?,21-,28+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H35N3O10
Molecular Weight 585.23
AlogP -0.24
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 205.34
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 15301-82-3
NORMAN SUSDAT
FDA SRS 0CG6O25ZC4
CONTENTS