BUTIROSIN A

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 285798GUS5
EPA CompTox DTXSID801336430

Structure

InChI Key XEQLFNPSYWZPOW-SVRMBHBBSA-N
Smiles C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
InChI
InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H41N5O12
Molecular Weight 555.28
AlogP -6.94
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 10.0
Polar Surface Area 315.2
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 34291-02-6
NORMAN SUSDAT
FDA SRS 285798GUS5
PubChem 12302171
ChemSpider 16735712.0
CONTENTS