An official website of the United States government

Glc2Me3Me4Me6Me(b1-4)Glc2Me3Me6Me(b1-4)b-Glc1Me2Me3Me6Me

PubChem CID
44263857
Structure
Glc2Me3Me4Me6Me(b1-4)Glc2Me3Me6Me(b1-4)b-Glc1Me2Me3Me6Me_small.png
Molecular Formula
Synonyms
  • E461
  • CHEBI:53448
  • LNAZSHAWQACDHT-XIYTZBAFSA-N
Molecular Weight
658.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-02-01
Description
Methyl cellulose is a (1->4)-beta-D-glucan compound formed by methylating cellulose through exposure to NaOH/CH3Cl. It is functionally related to a (1->4)-beta-D-glucan.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glc2Me3Me4Me6Me(b1-4)Glc2Me3Me6Me(b1-4)b-Glc1Me2Me3Me6Me.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Glc2Me3Me4Me6Me(b1-4)Glc2Me3Me6Me(b1-4)b-Glc1Me2Me3Me6Me
IUPAC
methyl 2,3,4,6-tetra-O-methyl-beta-D-gluco-hexopyranosyl-(1->4)-2,3,6-tri-O-methyl-beta-D-gluco-hexopyranosyl-(1->4)-2,3,6-tri-O-methyl-beta-D-gluco-hexopyranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

LNAZSHAWQACDHT-XIYTZBAFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)OC)OC)COC)COC)OC)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C29H54O16
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
658.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
658.34118563 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
658.34118563 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
148 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
810
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
15
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Classification

7.1 ChEBI Ontology

8 Information Sources

CONTENTS