(3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,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-2,2,3,4-tetrol

• ChemBase ID: 2438
• Molecular Formular: C24H42O22
• Molecular Mass: 682.57708
• Monoisotopic Mass: 682.21677298
• 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)OC(O)(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)OC([C@@H]([C@H]2O)O)(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/C24H42O22/c25-1-5-9(29)10(30)13(33)21(40-5)43-17-6(2-26)41-22(14(34)11(17)31)44-18-7(3-27)42-23(15(35)12(18)32)45-19-8(4-28)46-24(38,39)20(37)16(19)36/h5-23,25-39H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19+,20+,21-,22-,23-/m0/s1
• InChIKey: YQOYPGXRGJBUOY-FUTCZDBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,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-2,2,3,4-tetrol
• IUPAC Traditional name: @cellotetraose
• Synonyms: Cellotetraose

Database IDs

• CAS Number: 38819-01-1
• PubChem SID: 160965889; 46508464
• PubChem CID: 46936465

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185645
• H Acceptors: 22
• H Donor: 15
• LogD (pH = 5.5): -8.626812
• LogD (pH = 7.4): -8.627513
• Log P: -8.626802
• Molar Refractivity: 135.5131 cm^3
• Polarizability: 57.31996 Å^3
• Polar Surface Area: 368.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.65
• LOG S: -0.26
• Solubility (Water): 3.72e+02 g/l

DETAILS

DrugBank - DB02717

Drug information: experimental