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

• ChemBase ID: 134187
• Molecular Formular: C30H52O24
• Molecular Mass: 796.71948
• Monoisotopic Mass: 796.28485254
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H](OC([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)O)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)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[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)51-22-10(5-33)48-26(45)21(44)24(22)53-30-25(54-28-19(42)16(39)12(35)7(2)47-28)23(14(37)9(4-32)50-30)52-29-20(43)17(40)13(36)8(3-31)49-29/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26?,27-,28-,29+,30-/m0/s1
• InChIKey: NBSHZBYQWUYOIS-NCWFDBPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6S)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5S,6S)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: α-Gal-(1→3)-(α-Fuc-[1→2])-β-Gal-(1→3)-(α-Fuc-[1→4])-Glc; BLeb-Pentasaccharide; iso-B-Pentasaccharide

Database IDs

• CAS Number: 128464-26-6
• MDL Number: MFCD01311890
• PubChem SID: 162228464
• PubChem CID: 71308772

CALCULATED PROPERTIES

• Acid pKa: 11.191161
• H Acceptors: 24
• H Donor: 15
• LogD (pH = 5.5): -7.922063
• LogD (pH = 7.4): -7.922132
• Log P: -7.922062
• Molar Refractivity: 162.4892 cm^3
• Polarizability: 68.97753 Å^3
• Polar Surface Area: 386.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85%
• Biological Source: from human urine