NEOMYCIN B, SULFATE (1:3) (SALT)

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID801016143

Structure

InChI Key KWBUARAINLGYMG-JGMIRXPNSA-N
Smiles NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.OS(=O)(=O)O
InChI
InChI=1S/C23H46N6O13.3H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;;;/m1.../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H52N6O25S3
Molecular Weight 908.21
AlogP -10.85
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 9.0
Polar Surface Area 576.91
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 4146-30-9
NORMAN SUSDAT
PubChem 24978553
ChemSpider 24603474.0
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