STREPTOMYCIN B

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CJ1467C885
EPA CompTox DTXSID9023598

Structure

InChI Key HQXKELRFXWJXNP-FJYWXVICSA-N
Smiles C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC)(C=O)O
InChI
InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H49N7O17
Molecular Weight 743.32
AlogP -9.92
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 12.0
Polar Surface Area 410.58
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 128-45-0
NORMAN SUSDAT
FDA SRS CJ1467C885
PubChem 5284622
ChemSpider 4447667.0
CONTENTS