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

• ChemBase ID: 206306
• Molecular Formular: C18H34O17
• Molecular Mass: 522.45236
• Monoisotopic Mass: 522.17959963
• SMILES: [C@@]1([C@@H](O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[C@@H]([C@H](O1)CO)O)(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO.O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C18H32O16.H2O/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17;/h5-17,19-29H,1-4H2;1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17-,18-;/m1./s1
• InChIKey: CFXAVQUXSYFPDE-VWYSVTIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

Database IDs

• PubChem SID: 164262216
• PubChem CID: 52994003

CALCULATED PROPERTIES

• Acid pKa: 11.86161
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -6.2996707
• LogD (pH = 7.4): -6.2996855
• Log P: -6.2996707
• Molar Refractivity: 101.1874 cm^3
• Polarizability: 42.784054 Å^3
• Polar Surface Area: 268.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds