2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 3,4-bis(nitrooxy)-6-[(nitrooxy)methyl]-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-2-yl nitrate

• ChemBase ID: 108554
• Molecular Formular: C24H36N8O38
• Molecular Mass: 1044.57344
• Monoisotopic Mass: 1044.11304875
• SMILES: OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.[O-][N+](=O)OCC1OC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1OC1OC(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCC1OC(O[N+](=O)[O-])C(C(C1OC1OC(CO[N+](=O)[O-])C(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-].OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C12H14N8O27.C12H22O11/c21-13(22)37-1-3-5(7(43-16(27)28)10(46-19(33)34)12(40-3)47-20(35)36)41-11-9(45-18(31)32)8(44-17(29)30)6(42-15(25)26)4(39-11)2-38-14(23)24;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-12H,1-2H2;3-20H,1-2H2
• InChIKey: OWWGYSXLINVAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 3,4-bis(nitrooxy)-6-[(nitrooxy)methyl]-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-2-yl nitrate
• IUPAC Traditional name: β-1,4-galactobioside 3,4-bis(nitrooxy)-6-[(nitrooxy)methyl]-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-2-yl nitrate
• Synonyms: CELLOIDIN 5% SOLUTION

Database IDs

• CAS Number: 9004-70-0
• PubChem SID: 162094163
• PubChem CID: 44135439

CALCULATED PROPERTIES

• Acid pKa: 19.951065
• H Acceptors: 27
• H Donor: 0
• LogD (pH = 5.5): 2.6962376
• LogD (pH = 7.4): 2.6962376
• Log P: 2.6962376
• Molar Refractivity: 121.8887 cm^3
• Polarizability: 47.19799 Å^3
• Polar Surface Area: 468.09 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 0°C
• Density: 0.7825 g/ml

Safety Information

• RTECS: QW0970000
• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• Risk Statements: R:12-19-22-67
• Safety Statements: S:9-16-29-33