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(17Z,20Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]octacosa-17,20-dienamide

PubChem CID
164473132
Structure
(17Z,20Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]octacosa-17,20-dienamide_small.png
Molecular Formula
Synonyms
Cer 17:1;2O/28:2
Molecular Weight
688.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(17Z,20Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]octacosa-17,20-dienamide.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(17Z,20Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]octacosa-17,20-dienamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C45H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h15,17,19-20,38,40,43-44,47-48H,3-14,16,18,21-37,39,41-42H2,1-2H3,(H,46,49)/b17-15-,20-19-,40-38+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

XEVDWDMIFYBSRW-YPYPNPDZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C45H85NO3
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
688.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
17.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
39
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
687.65294557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
687.65294557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
746
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
3
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
732.65116
Ionization Mode
negative
Retention Time
13.29
Top 5 Peaks

686.6457 100

444.4206 50.05

418.4054 30.03

401.3789 30.03

249.2224 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
746.66681
Ionization Mode
negative
Retention Time
13.29
Top 5 Peaks

686.6457 100

444.4206 50.05

656.6351 30.03

223.2067 30.03

401.3789 30.03

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6 Information Sources

CONTENTS