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(14Z,17Z,20Z,23Z,26Z,29Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]dotriaconta-14,17,20,23,26,29-hexaenamide

PubChem CID
164282050
Structure
(14Z,17Z,20Z,23Z,26Z,29Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]dotriaconta-14,17,20,23,26,29-hexaenamide_small.png
Molecular Formula
Synonyms
Cer 15:2;2O/32:6
Molecular Weight
706.1 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(14Z,17Z,20Z,23Z,26Z,29Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]dotriaconta-14,17,20,23,26,29-hexaenamide.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(14Z,17Z,20Z,23Z,26Z,29Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]dotriaconta-14,17,20,23,26,29-hexaenamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C47H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,34,40,42,45-46,49-50H,3-4,6,8-10,12,15,18,21,24,27-33,35-39,41,43-44H2,1-2H3,(H,48,51)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,34-14+,42-40+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

IASPPYKHBFZDRI-IBOYBLSOSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCC/C=C/CC/C=C/C(C(CO)NC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C47H79NO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
706.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
14.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
705.60599538 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
705.60599538 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
69.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
51
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
983
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
8
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+HCOO]-
Precursor m/z
750.60421
Ionization Mode
negative
Retention Time
12.6
Top 5 Peaks

704.5987 100

492.4206 50.05

674.5881 30.03

219.1754 30.03

466.4054 30.03

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
764.61986
Ionization Mode
negative
Retention Time
12.6
Top 5 Peaks

704.5987 100

492.4206 50.05

674.5881 30.03

219.1754 30.03

449.3789 30.03

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6 Information Sources

CONTENTS