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

• ChemBase ID: 133437
• 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)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1
• InChIKey: FBJQEBRMDXPWNX-FYHZSNTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• Synonyms: Isomaltotriose; α-D-Glucosyl-[1→6]-α-D-glucosyl-[1→6]-D-glucose; Isomaltotriose; Isomaltotriose, DP3; α-D-葡糖基-[1→6]-α-D-葡糖基-[1→6]-D-葡萄糖; 异麦芽三糖; 异麦芽三糖; 异麦芽三糖，DP3

Database IDs

• CAS Number: 3371-50-4
• EC Number: 222-149-2
• MDL Number: MFCD00070623
• PubChem SID: 24871581; 24895901; 162227714
• PubChem CID: 439668

CALCULATED PROPERTIES

• Acid pKa: 11.215966
• 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

Physical Property

• Apperance: lyophilized powder

Safety Information

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

Product Information

• Purity: ≥98% (TLC)
• Grade: analytical standard
• Packaging: ampule of 100 mg
• Feature: standard type oligosaccharide
• Empirical Formula (Hill Notation): C18H32O16