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

• ChemBase ID: 132582
• Molecular Formular: C18H32O16
• Molecular Mass: 504.43708
• Monoisotopic Mass: 504.16903494
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16+,17+,18-/m1/s1
• InChIKey: OWEGMIWEEQEYGQ-QNHQVNOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol
• Synonyms: α-D-Glc-(1→6)-α-D-Glc-(1→4)-D-Glc; O-α-D-Glucopyranosyl-(1→6)-O-α-D-glucopyranosyl-(1→4)-D-glucose; D-Panose

Database IDs

• CAS Number: 33401-87-5
• EC Number: 251-500-2
• MDL Number: MFCD00151376
• Beilstein Number: 100481
• PubChem SID: 24898324; 162226859
• PubChem CID: 5288421

CALCULATED PROPERTIES

• Acid pKa: 11.215584
• 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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%