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NAOrn 15:0/21:1

PubChem CID
164205934
Structure
NAOrn 15:0/21:1_small.png
Molecular Formula
Synonyms
NAOrn 15:0/21:1
Molecular Weight
679.1 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
NAOrn 15:0/21:1.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

5-amino-2-[[(Z)-10-pentadecanoyloxyhenicos-11-enoyl]amino]pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C41H78N2O5/c1-3-5-7-9-11-13-14-15-17-19-25-29-35-40(45)48-37(31-26-22-18-16-12-10-8-6-4-2)32-27-23-20-21-24-28-34-39(44)43-38(41(46)47)33-30-36-42/h26,31,37-38H,3-25,27-30,32-36,42H2,1-2H3,(H,43,44)(H,46,47)/b31-26-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BGGSCOORJRZFCC-ZXPTYKNPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC(=O)NC(CCCN)C(=O)O)/C=C\CCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C41H78N2O5
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
679.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
11.6
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
38
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
678.59107359 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
678.59107359 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
119 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
48
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
772
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
1
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

MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
679.59835
Ionization Mode
positive
Retention Time
10.18
Top 5 Peaks

115.0866 100

419.3632 50.05

70.06513 50.05

679.5983 30.03

437.3738 30.03

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6 Information Sources

CONTENTS