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

• ChemBase ID: 130998
• Molecular Formular: C58H98N2O43
• Molecular Mass: 1511.38632
• Monoisotopic Mass: 1510.55432981
• SMILES: C[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)O)CO)CO)CO)CO)O)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C58H98N2O43/c1-12-25(69)30(74)37(81)53(87-12)98-45-22(11-66)94-52(24(60-16(5)68)47(45)101-58-49(33(77)28(72)17(6-61)92-58)103-55-39(83)32(76)27(71)14(3)89-55)102-48-29(73)18(7-62)91-57(41(48)85)99-44-21(10-65)93-51(23(59-15(4)67)46(44)100-54-38(82)31(75)26(70)13(2)88-54)96-43-20(9-64)95-56(40(84)35(43)79)97-42-19(8-63)90-50(86)36(80)34(42)78/h12-14,17-58,61-66,69-86H,6-11H2,1-5H3,(H,59,67)(H,60,68)/t12-,13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50?,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
• InChIKey: UDPJUZHRJSHBSS-SZXKDJIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: α-Fuc-(1→2)-β-Gal-(1→3)-[α-Fuc-(1→4)]-β-GlcNAc-(1→3)-β-Gal-(1→4)-[α-Fuc-(1→3)]-β-GlcNAc-(1→3)-β-Gal-(1→4)-Glc; Leb-Lex-L nonasaccharide; Trifucosyl-para-lacto-N-hexaose

Database IDs

• CAS Number: 120864-60-0
• PubChem SID: 162225276
• PubChem CID: 71308374

CALCULATED PROPERTIES

• Acid pKa: 11.078682
• H Acceptors: 43
• H Donor: 26
• LogD (pH = 5.5): -14.534566
• LogD (pH = 7.4): -14.534654
• Log P: -14.534565
• Molar Refractivity: 312.8013 cm^3
• Polarizability: 132.01222 Å^3
• Polar Surface Area: 700.63 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: B
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (HPLC)
• Biological Source: from human milk

DETAILS

Sigma Aldrich - T1303

Other Notes
Lewis-b, Lewis-X dimer attached to lactose