(2R,3R,4R,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]methyl}-2-hydroxycyclohexyl]methyl}-6-(hydroxymethyl)oxane-3,5-diol

• ChemBase ID: 313085
• Molecular Formular: C20H41N5O8
• Molecular Mass: 479.56824
• Monoisotopic Mass: 479.2955133
• SMILES: [C@H]1([C@H](O[C@@H]([C@@H]([C@H]1N)O)C[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)N)N)N)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)C[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
• InChI: InChI=1S/C20H41N5O8/c21-4-12-19(30)20(31)14(24)10(32-12)1-6-8(22)3-9(23)7(16(6)27)2-11-17(28)15(25)18(29)13(5-26)33-11/h6-20,26-31H,1-5,21-25H2/t6-,7+,8+,9-,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-/m1/s1
• InChIKey: RKOKJHTTYYAJDO-UPTVPZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]methyl}-2-hydroxycyclohexyl]methyl}-6-(hydroxymethyl)oxane-3,5-diol
• IUPAC Traditional name: (2R,3R,4R,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]methyl}-2-hydroxycyclohexyl]methyl}-6-(hydroxymethyl)oxane-3,5-diol
• Synonyms: Kanamycin B; Bekanamycin

Database IDs

• CAS Number: 4696-76-8

CALCULATED PROPERTIES

• Acid pKa: 12.846706
• H Acceptors: 13
• H Donor: 11
• LogD (pH = 5.5): -21.636768
• LogD (pH = 7.4): -15.543844
• Log P: -7.2510495
• Molar Refractivity: 115.2682 cm^3
• Polarizability: 48.26166 Å^3
• Polar Surface Area: 269.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base