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GlcNAc beta(1-4)GlcNAc beta(1-4)GlcNAc

PubChem CID
91972062
Structure
GlcNAc beta(1-4)GlcNAc beta(1-4)GlcNAc_small.png
Molecular Formula
Synonyms
  • GlcNAc beta(1-4)GlcNAc beta(1-4)GlcNAc
  • T2912
Molecular Weight
627.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-11-02
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
GlcNAc beta(1-4)GlcNAc beta(1-4)GlcNAc.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
HexNAc(?1-4)HexNAc(?1-4)HexNAc
LINUCS
[][HexpNAc]{[(4+1)][HexpNAc]{[(4+1)][HexpNAc]{}}}
IUPAC
2-acetamido-2-deoxy-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-hexopyranose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10?,11?,12?,13-,14-,15-,16+,17?,18?,19?,20+,21+,22+,23-,24-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

WZZVUHWLNMNWLW-HUELAQEBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(=O)N[C@@H]1[C@@H](OC([C@H](C1O)O[C@H]2[C@H](C([C@@H](C(O2)CO)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)CO)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C24H41N3O16
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
627.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-6.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
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
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
627.24868223 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
627.24868223 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
295 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
962
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
9
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
6
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 Chemical Vendors

7 Patents

7.1 WIPO PATENTSCOPE

8 Information Sources

CONTENTS