CAS 72468-43-0|α-Fuc-(1→2)-α-Gal-(1→3)-β-Gal-(1→4)(α-Fuc-[1→3])-Glc|(2S,3S,4R,5S,6S)-2-{[(3R,4R,5R,6R)-2,3-dihydroxy-5-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4...

General Information

Structure

Molecular Formula

C₃₀H₅₂O₂₄

Molecular Mass

796.71948

Exact Mass

796.28485254

Charge

InChI

InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)53-24-21(44)26(45)48-10(5-33)22(24)51-30-25(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

CFAMAWVZEVLFJH-NCWFDBPASA-N

Canonic Smiles

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)O)[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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

11.191161

H Acceptors

H Donor

LogD (pH = 5.5)

-7.922063

LogD (pH = 7.4)

-7.922132

Log P

-7.922062

Molar Refractivity

162.4892

Polarizability

68.97753

Polar Surface Area

386.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

α-Fuc-(1→2)-α-Gal-(1→3)-β-Gal-(1→4)(α-Fuc-[1→3])-GlcB-Pentasaccharide

IUPAC name

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

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers