(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide hydrate

• ChemBase ID: 312693
• Molecular Formular: C22H45N5O14
• Molecular Mass: 603.6178
• Monoisotopic Mass: 603.29630115
• SMILES: [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)N)O)NC(=O)[C@H](CCN)O)N)CN)O)O.O
• Canonical SMILES: NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O.O
• InChI: InChI=1S/C22H43N5O13.H2O/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);1H2/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21?,22+;/m0./s1
• InChIKey: DTSOZYYWEZJFSS-CSWXHKCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide hydrate
• IUPAC Traditional name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide hydrate
• Synonyms: Amikacin hydrate

Database IDs

• CAS Number: 1257517-67-1

CALCULATED PROPERTIES

• H Acceptors: 17
• H Donor: 13
• LogD (pH = 5.5): -20.16644
• LogD (pH = 7.4): -15.099279
• Log P: -8.584383
• Molar Refractivity: 129.841 cm^3
• Polarizability: 54.552784 Å^3
• Polar Surface Area: 331.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 12.104234

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Hydrate