(2S,4S,5S)-2-{[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 163967
• Molecular Formular: C18H32O16
• Molecular Mass: 504.43708
• Monoisotopic Mass: 504.16903494
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](O[C@@H]2C(CO)OC(C([C@H]2O)O)O)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4?,5?,6?,7-,8+,9-,10-,11?,12?,13?,14-,15-,16?,17+,18+/m1/s1
• InChIKey: FYGDTMLNYKFZSV-FLTGOXQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2-{[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,4S,5S)-2-{[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: O-β-D-Glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-D-glucose; (Glc1-b-4)4-D-Glc; D-(+)-Cellopentaose; O-β-D-Glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-D-glucose; D-(+)-Cellohexose; O-β-D-Glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-O-β-D-glucopyranosyl-(1-4)-D-glucose; (Glc1-b-4)3-D-Glc; D-(+)-Cellotetraose; O-β-D-Glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-D-glucose; (Glc1-b-4)2-D-Glc; D-(+)-Cellotriose

Database IDs

• CAS Number: 2240-27-9; 2478-35-5; 33404-34-1; 38819-01-1
• PubChem SID: 162258102
• PubChem CID: 46783465

CALCULATED PROPERTIES

• Acid pKa: 11.215222
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -6.474211
• LogD (pH = 7.4): -6.474277
• Log P: -6.4742107
• Molar Refractivity: 100.75 cm^3
• Polarizability: 42.784054 Å^3
• Polar Surface Area: 268.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid; White Solid
• Melting Point: >226°C (dec.); 156-161°C; 190-195°C (dec.); 205-209°C

Safety Information

• Storage Condition: -20°C Freezer; Hygroscopic, Refrigerator, Under Inert Atmosphere; Refrigerator, under inert atmosphere