bis((3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfuric acid)

• ChemBase ID: 312914
• Molecular Formular: C42H92N10O34S5
• Molecular Mass: 1441.55148
• Monoisotopic Mass: 1440.43809507
• SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]1OC(=CC[C@H]1N)CN)O)OC1OC[C@@]([C@@H]([C@H]1O)NC)(O)C)NCC.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]1OC(=CC[C@H]1N)CN)O)OC1OC[C@@]([C@@H]([C@H]1O)NC)(O)C)NCC
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1OC1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN.CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1OC1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN
• InChI: InChI=1S/2C21H41N5O7.5H2O4S/c2*1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;5*1-5(2,3)4/h2*5,11-20,25-29H,4,6-9,22-24H2,1-3H3;5*(H2,1,2,3,4)/t2*11-,12+,13-,14+,15-,16-,17+,18-,19-,20?,21+;;;;;/m11...../s1
• InChIKey: AGFWIZQEWFGATK-SQMGNNHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfuric acid)
• IUPAC Traditional name: bis((3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfuric acid)
• Synonyms: Netilmicin Sulfate

Database IDs

• CAS Number: 7664-93-9

CALCULATED PROPERTIES

• Acid pKa: 12.548514
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -17.568405
• LogD (pH = 7.4): -11.058617
• Log P: -3.529179
• Molar Refractivity: 119.8439 cm^3
• Polarizability: 49.31896 Å^3
• Polar Surface Area: 199.73 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sulfate