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HexCer 21:1;2O/26:5

PubChem CID
164419271
Structure
HexCer 21:1;2O/26:5_small.png
Molecular Formula
Synonyms
HexCer 21:1;2O/26:5
Molecular Weight
872.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
HexCer 21:1;2O/26:5.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

(11Z,14Z,17Z,20Z,23Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-4-en-2-yl]hexacosa-11,14,17,20,23-pentaenamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C53H93NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,40,42,46-48,50-53,55-56,58-60H,3-4,6,8-10,12,14-16,18,20-21,24,27-39,41,43-45H2,1-2H3,(H,54,57)/b7-5-,13-11-,19-17-,23-22-,26-25-,42-40+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SJWUQFRAAHENHA-LUJRHLDTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C53H93NO8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
872.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
14.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
41
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
871.69011892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
871.69011892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
149 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1200
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
7
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
6
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
872.69794
Ionization Mode
positive
Retention Time
12.51
Top 5 Peaks

306.3155 100

294.3155 20.02

324.3261 20.02

386.3417 10.01

674.624 10.01

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
930.70398
Ionization Mode
negative
Retention Time
12.51
Top 5 Peaks

870.6829 100

708.63 50.05

367.3245 20.02

179.0556 20.02

279.2693 20.02

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6 Information Sources

CONTENTS