Lewis-Y tetrasaccharide|α-Fuc-(1→2)-β-Gal-(1→4)-(α-Fuc-[1→3])-GlcNAc|N-[(3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-...

General Information

Structure

Molecular Formula

C₂₆H₄₅NO₁₉

Molecular Mass

675.6308

Exact Mass

675.25857823

Charge

InChI

InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23?,24-,25-,26+/m1/s1

InChIKey

SRHNADOZAAWYLV-MVSAILQPSA-N

Canonic Smiles

OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[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)NC(=O)C

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]1[C@H](OC([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)CO)CO)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

11.405824

H Acceptors

H Donor

LogD (pH = 5.5)

-6.439262

LogD (pH = 7.4)

-6.4393034

Log P

-6.4392614

Molar Refractivity

141.1772

Polarizability

59.412437

Polar Surface Area

316.24

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Lewis-Y tetrasaccharideα-Fuc-(1→2)-β-Gal-(1→4)-(α-Fuc-[1→3])-GlcNAc

IUPAC name

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

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

MFCD00797615

PubChem SID

162227220

PubChem CID

71308612

Registration numbers

Properties

Safety Information