4-{[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

• ChemBase ID: 104875
• Molecular Formular: C20H37N3O13
• Molecular Mass: 527.52008
• Monoisotopic Mass: 527.23263826
• SMILES: CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O
• Canonical SMILES: OCC1OC(OC2C(O)C(N)CC(C2O)NC)C2C(C1O)OC1(O2)OC(C(CO)N)C(C(C1O)O)O
• InChI: InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3
• InChIKey: GRRNUXAQVGOGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
• IUPAC Traditional name: hygromycin B
• Synonyms: Antihelmycin; Hygromix-8; HYGROMYCIN B

Database IDs

• CAS Number: 31282-04-9
• EC Number: 250-545-5
• PubChem SID: 162092192
• PubChem CID: 3659

CALCULATED PROPERTIES

• Acid pKa: 11.410827
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -14.653606
• LogD (pH = 7.4): -10.57404
• Log P: -6.549424
• Molar Refractivity: 114.0538 cm^3
• Polarizability: 48.133503 Å^3
• Polar Surface Area: 272.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100°C (water component boils)
• Density: 1.0 g/ml

Safety Information

• Storage Condition: 2-8°C
• RTECS: WK2130000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810; 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-23-41-42/43
• Safety Statements: S:22-26-28-36/37/39-45
• EU Classification: T1; T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153; 154

Product Information

• Purity: ≥85%; ~95%

DETAILS

MP Biomedicals - 02194170

Purity: ~95%

MP Biomedicals - 02157513

Purity: >85% Aqueous solution, approx. 450,000 units/ml.