CAS 38819-01-1|(3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydro...

General Information

Structure

Molecular Formula

C₂₄H₄₂O₂₁

Molecular Mass

666.57768

Exact Mass

666.22185836

Charge

InChI

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6+,7-,8+,9-,10+,11+,12-,13+,14+,15-,16-,17-,18+,19-,20+,21?,22+,23+,24+/m0/s1

InChIKey

LUEWUZLMQUOBSB-IAVTYPGJSA-N

Canonic Smiles

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

Isomeric Smiles

O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O[C@@H]1[C@H](OC(O)[C@@H]([C@H]1O)O)CO)O)O)O[C@H]1O[C@H]([C@H](O[C@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)[C@H]([C@@H]1O)O)CO)CO

Calculated Properties

JChem

Acid pKa

11.191627

H Acceptors

H Donor

LogD (pH = 5.5)

-8.245047

LogD (pH = 7.4)

-8.245116

Log P

-8.245047

Molar Refractivity

133.1633

Polarizability

56.598408

Polar Surface Area

347.83

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

Synonyms

D-(+)-Cellotetraose

Names and Identifiers

Registration numbers

CAS Number

38819-01-1

MDL Number

MFCD00079079

PubChem SID

162076779

PubChem CID