(2S,3R,4R,5R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1S,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid

• ChemBase ID: 293545
• Molecular Formular: C23H48N6O17S
• Molecular Mass: 712.72222
• Monoisotopic Mass: 712.27966511
• SMILES: O[C@H]1[C@H](CN)OC(O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O[C@@H]4[C@H](N)[C@@H](O)[C@@H](O)[C@@H](CN)O4)[C@@H](N)C[C@@H](N)[C@@H]3O)[C@@H]2O)[C@H](N)[C@H]1O.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@H]1OC1O[C@@H](CN)[C@@H]([C@@H]([C@H]1N)O)O)O)O[C@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@@H]([C@@H]([C@H]1N)O)O)N
• InChI: InChI=1S/C23H46N6O13.H2O4S/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;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(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
• InChIKey: OIXVKQDWLFHVGR-VTSVPHRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1S,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid
• IUPAC Traditional name: (2S,3R,4R,5R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1S,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid
• Synonyms: Neomycin sulfate

Database IDs

• CAS Number: 1405-10-3
• MDL Number: MFCD00037007
• PubChem SID: 180679076
• PubChem CID: 71463900

CALCULATED PROPERTIES

• Acid pKa: 12.291083
• H Acceptors: 19
• H Donor: 13
• LogD (pH = 5.5): -24.511583
• LogD (pH = 7.4): -15.933928
• Log P: -8.415177
• Molar Refractivity: 135.9003 cm^3
• Polarizability: 58.22208 Å^3
• Polar Surface Area: 353.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%