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G2GN2M3GN2-2AB

PubChem CID
132274908
Structure
G2GN2M3GN2-2AB_small.png
Molecular Formula
Synonyms
  • G2GN2M3GN2-2AB
  • G2 2AB (500pmol/vial)
  • G0493
  • 2-[[(2S,3R,4S,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6
  • Gal beta(1-4)GlcNAc beta(1-2)Man alpha(1-3)[Gal beta(1-4)GlcNAc beta(1-2)Man alpha(1-6)]Man beta(1-4)GlcNAc beta(1-4)GlcNAc-2AB
Molecular Weight
1761.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2018-02-16
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
G2GN2M3GN2-2AB.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-acetamido-4-[3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]benzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C69H112N6O46/c1-19(84)72-25(9-71-24-8-6-5-7-23(24)61(70)105)38(89)54(26(88)10-76)115-62-35(73-20(2)85)44(95)57(33(17-83)111-62)118-67-53(104)58(119-69-60(50(101)42(93)30(14-80)110-69)121-64-37(75-22(4)87)46(97)56(32(16-82)113-64)117-66-52(103)48(99)40(91)28(12-78)108-66)43(94)34(114-67)18-106-68-59(49(100)41(92)29(13-79)109-68)120-63-36(74-21(3)86)45(96)55(31(15-81)112-63)116-65-51(102)47(98)39(90)27(11-77)107-65/h5-8,25-60,62-69,71,76-83,88-104H,9-18H2,1-4H3,(H2,70,105)(H,72,84)(H,73,85)(H,74,86)(H,75,87)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AFXGXEQRLORBNN-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4C(OC(C(C4O)NC(=O)C)OC(C(CO)O)C(C(CNC5=CC=CC=C5C(=O)N)NC(=O)C)O)CO)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)OC9C(C(C(C(O9)CO)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C69H112N6O46
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1761.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-16.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
47
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1760.6609201 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1760.6609201 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
825Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
121
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3240
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
44
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 2016.09.28)

5 Chemical Vendors

6 Information Sources

CONTENTS