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

• ChemBase ID: 89924
• Molecular Formular: C24H42O21
• Molecular Mass: 666.57768
• Monoisotopic Mass: 666.22185836
• 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]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)[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[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6+,7-,8+,9-,10+,11+,12-,13+,14+,15-,16-,17-,18+,19-,20+,21?,22+,23+,24+/m0/s1
• InChIKey: LUEWUZLMQUOBSB-IAVTYPGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38819-01-1
• MDL Number: MFCD00079079
• PubChem SID: 162076779
• PubChem CID: 71299560

CALCULATED PROPERTIES

• LogD (pH = 5.5): -8.245047
• LogD (pH = 7.4): -8.245116
• Log P: -8.245047
• Molar Refractivity: 133.1633 cm^3
• Polarizability: 56.598408 Å^3
• Polar Surface Area: 347.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 11.191627
• H Acceptors: 21
• H Donor: 14

PROPERTIES

Physical Property

• Melting Point: 252(dec.)°C

Safety Information

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