TUBERACTINOMYCIN O

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OQ1TOK294V

Structure

InChI Key IJLXXTHFOUHWGE-XGRXGJMSSA-N
Smiles C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N)N
InChI
InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H43N13O9
Molecular Weight 669.33
AlogP -2.54
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 10.0
Polar Surface Area 392.06
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 33137-73-4
NORMAN SUSDAT
FDA SRS OQ1TOK294V
PubChem 20055058
ChemSpider 16736075.0
CONTENTS