tris((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6R)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); sulfuric acid

• ChemBase ID: 313014
• Molecular Formular: C63H131N15O25S
• Molecular Mass: 1530.86474
• Monoisotopic Mass: 1529.91612577
• SMILES: S(=O)(=O)(O)O.C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]1O[C@H](CC[C@H]1N)[C@H](NC)C)O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N.C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]1O[C@H](CC[C@H]1N)[C@H](NC)C)O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N.C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]1O[C@H](CC[C@H]1N)[C@H](NC)C)O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N
• Canonical SMILES: OS(=O)(=O)O.CN[C@@H]([C@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C.CN[C@@H]([C@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C.CN[C@@H]([C@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C
• InChI: InChI=1S/3C21H43N5O7.H2O4S/c3*1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h3*9-20,25-29H,5-8,22-24H2,1-4H3;(H2,1,2,3,4)/t3*9-,10-,11+,12-,13-,14+,15-,16-,17+,18-,19-,20-,21+;/m111./s1
• InChIKey: GCBJETWZZAHYML-CINLSNJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6R)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); sulfuric acid
• IUPAC Traditional name: tris((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6R)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); sulfuric acid
• Synonyms: Gentamicin Sulfate

Database IDs

• CAS Number: 1405-41-0

CALCULATED PROPERTIES

• Acid pKa: 12.549178
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -17.685123
• LogD (pH = 7.4): -11.792577
• Log P: -3.1371555
• Molar Refractivity: 118.0207 cm^3
• Polarizability: 49.566326 Å^3
• Polar Surface Area: 199.73 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sulfate