CAS 38819-01-1|Cellotetraose|@cellotetraose|(3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o...

General Information

Structure

Molecular Formula

C₂₄H₄₂O₂₂

Molecular Mass

682.57708

Exact Mass

682.21677298

Charge

InChI

InChI=1S/C24H42O22/c25-1-5-9(29)10(30)13(33)21(40-5)43-17-6(2-26)41-22(14(34)11(17)31)44-18-7(3-27)42-23(15(35)12(18)32)45-19-8(4-28)46-24(38,39)20(37)16(19)36/h5-23,25-39H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19+,20+,21-,22-,23-/m0/s1

InChIKey

YQOYPGXRGJBUOY-FUTCZDBGSA-N

Canonic Smiles

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

OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O[C@@H]4[C@H](CO)OC(O)(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

10.185645

H Acceptors

H Donor

LogD (pH = 5.5)

-8.626812

LogD (pH = 7.4)

-8.627513

Log P

-8.626802

Molar Refractivity

135.5131

Polarizability

57.31996

Polar Surface Area

368.06

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-2.65

LOG S

-0.26

Solubility (Water)

3.72e+02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Cellotetraose

IUPAC Traditional name

@cellotetraose

IUPAC name

(3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,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-2,2,3,4-tetrol

Names and Identifiers

Registration numbers

PubChem CID

46936465

PubChem SID

46508464160965889

CAS Number

38819-01-1

Registration numbers

Properties

No Data Available

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