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

• ChemBase ID: 1988
• Molecular Formular: C24H42O21
• Molecular Mass: 666.57768
• Monoisotopic Mass: 666.22185836
• SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([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-OUBHKODOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34612-38-9
• PubChem SID: 160965443; 46506588
• PubChem CID: 46936329

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.191627
• H Acceptors: 21
• H Donor: 14
• 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

ALOGPS 2.1

• Log P: -2.69
• LOG S: -0.28
• Solubility (Water): 3.50e+02 g/l

DETAILS

DrugBank - DB02237

Drug information: experimental