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

• ChemBase ID: 104622
• Molecular Formular: C19H39N5O11S
• Molecular Mass: 545.60486
• Monoisotopic Mass: 545.23667809
• SMILES: CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(=CCC2N)CN)C1O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCC1=CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N
• InChI: InChI=1S/C19H37N5O7.H2O4S/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h3,9-18,24-27H,4-7,20-23H2,1-2H3;(H2,1,2,3,4)
• InChIKey: JVTNJDPXUPRGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-diamino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl)oxy]-5-methyl-4-(methylamino)oxane-3,5-diol; sulfuric acid
• IUPAC Traditional name: sisomicin; sulfuric acid
• Synonyms: Antibiotic 66-40 Sulfate; Extramycin; Mensiso; Pathomycin; Sisomicin Sulfate; Sisomin; Rickamicin Sulfate; SISOMICIN SULFATE SALT

Database IDs

• CAS Number: 53179-09-2
• EC Number: 258-414-4
• PubChem SID: 162093066
• PubChem CID: 5458403

CALCULATED PROPERTIES

• Acid pKa: 12.548462
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -18.497313
• LogD (pH = 7.4): -11.9235935
• Log P: -4.3185678
• Molar Refractivity: 110.3207 cm^3
• Polarizability: 45.65683 Å^3
• Polar Surface Area: 213.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: WK2288000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 02156626

Sulfate Salt
Potency: approx. 600 μg sisomicin base per mg.