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

• ChemBase ID: 131203
• 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)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14+,15-,16-,17+,18-/m0/s1
• InChIKey: KZZUYHVLNLDKLB-OGIKYEDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: (2R,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• Synonyms: α-D-Gal-(1→3)-β-D-Gal-(1→4)-D-Gal; 4-O-(3-O-α-D-Galactopyranosyl-β-D-galactopyranosyl)-D-galactopyranose; 3α,4β-Galactotriose

Database IDs

• CAS Number: 56038-36-9
• PubChem SID: 162225481
• PubChem CID: 71308402

CALCULATED PROPERTIES

• Acid pKa: 11.548571
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -7.110032
• LogD (pH = 7.4): -7.1100626
• Log P: -7.110032
• Molar Refractivity: 102.1722 cm^3
• Polarizability: 42.88 Å^3
• Polar Surface Area: 276.52 Å^2
• Rotatable Bonds: 11
• 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