CAS 2240-27-9|D-(+)-Cellopentaose|(2S,3R,4S,5S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,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)...

General Information

Structure

Molecular Formula

C₃₀H₅₂O₂₆

Molecular Mass

828.71828

Exact Mass

828.27468178

Charge

InChI

InChI=1S/C30H52O26/c31-1-7(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/h1,7-30,32-48H,2-6H2/t7-,8+,9+,10-,11+,12-,13-,14+,15-,16-,17+,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-/m1/s1

InChIKey

FJCUPROCOFFUSR-SBMXKSKXSA-N

Canonic Smiles

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

Isomeric Smiles

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

11.457663

H Acceptors

H Donor

LogD (pH = 5.5)

-10.651704

LogD (pH = 7.4)

-10.651741

Log P

-10.651703

Molar Refractivity

166.9988

Polarizability

70.50884

Polar Surface Area

434.82

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

Synonyms

D-(+)-Cellopentaose

Names and Identifiers

Registration numbers

MDL Number

MFCD00151164

CAS Number

2240-27-9

PubChem SID

162076775

PubChem CID