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(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxypentatriaconta-4,8-dien-2-yl]henicosa-11,14-dienamide

PubChem CID
164392370
Structure
(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxypentatriaconta-4,8-dien-2-yl]henicosa-11,14-dienamide_small.png
Molecular Formula
Synonyms
Cer 35:2;2O/21:2
Molecular Weight
840.4 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
(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxypentatriaconta-4,8-dien-2-yl]henicosa-11,14-dienamide.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

(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxypentatriaconta-4,8-dien-2-yl]henicosa-11,14-dienamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C56H105NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-55(59)54(53-58)57-56(60)52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,41,43,49,51,54-55,58-59H,3-13,15,17-19,21,23-40,42,44-48,50,52-53H2,1-2H3,(H,57,60)/b16-14-,22-20-,43-41+,51-49+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QJKVNZKIKBHLAF-ZGTBNCBOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(C(CO)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C56H105NO3
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
840.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
22.2
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
49
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
839.80944621 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
839.80944621 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
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
954
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
4
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
884.80766
Ionization Mode
negative
Retention Time
14.18
Top 5 Peaks

838.8022 100

346.311 50.05

320.2959 30.03

303.2693 30.03

808.7916 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
898.82331
Ionization Mode
negative
Retention Time
14.18
Top 5 Peaks

838.8022 100

346.311 50.05

473.4728 30.03

808.7916 30.03

303.2693 30.03

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6 Information Sources

CONTENTS