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

• ChemBase ID: 89927
• Molecular Formular: C18H32O16
• Molecular Mass: 504.43708
• Monoisotopic Mass: 504.16903494
• SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O[C@@H]1[C@H](OC(O)[C@@H]([C@H]1O)O)CO)O)O)O[C@H]1O[C@H]([C@H](O)[C@H]([C@@H]1O)O)CO)CO
• Canonical SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)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+/m0/s1
• InChIKey: FYGDTMLNYKFZSV-NOPPUAFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC Traditional name: (3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• Synonyms: D-(+)-Cellotriose

Database IDs

• CAS Number: 33404-34-1
• MDL Number: MFCD00069842
• PubChem SID: 162076782
• PubChem CID: 71299561

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

• Melting Point: >165(dec.)°C

Safety Information

• Storage Warning: Irritant/Store at -20°C