NP-MRD: Showing NP-Card for tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate (NP0288960)

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Record Information

Version

2.0

Created at

2022-09-09 18:54:45 UTC

Updated at

2022-09-09 18:54:45 UTC

NP-MRD ID

NP0288960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

Description

Tetracosyl heptafluorobutyrate belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate is found in Terminalia chebula. tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate was first documented in 2015 (PMID: 25801973). Based on a literature review very few articles have been published on Tetracosyl heptafluorobutyrate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220542D          

 37 36  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092220542D          

 37 36  0  0  0  0            999 V2000
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   30.0453   -9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1723   -8.5737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8868   -8.1612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   -6.6217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6012   -7.7487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -6.3197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3

> <INCHI_KEY>
CCOUVFHNEXWUAW-UHFFFAOYSA-N

> <FORMULA>
C28H49F7O2

> <MOLECULAR_WEIGHT>
550.687

> <EXACT_MASS>
550.362077959

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.65359385450327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

> <JCHEM_LOGP>
12.671434723333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9792681541713595

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
133.65259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      22.743 -14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076 -15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410 -14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744 -15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077 -14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411 -15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745 -14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078 -15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412 -14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746 -15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079 -14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413 -15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747 -14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080 -15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414 -14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748 -15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082 -14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415 -15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749 -14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083 -15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416 -14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750 -15.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.084 -14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417 -15.440   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      54.751 -14.670   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      56.085 -15.440   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      56.085 -16.980   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      57.418 -14.670   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0      58.188 -16.004   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      56.648 -13.337   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0      58.752 -13.900   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      59.522 -15.234   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      57.982 -12.567   0.000  0.00  0.00           F+0
HETATM   34  C   UNK     0      60.086 -13.130   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      61.419 -12.360   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      60.856 -14.464   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0      59.316 -11.797   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Value	Source
Tetracosyl heptafluorobutyric acid	Generator

Chemical Formula

C₂₈H₄₉F₇O₂

Average Mass

550.6870 Da

Monoisotopic Mass

550.36208 Da

IUPAC Name

tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

Traditional Name

tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3

InChI Key

CCOUVFHNEXWUAW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Terminalia chebula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkyl carboxylic acid and derivatives

Alternative Parents

Substituents

Perfluoroalkyl carboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid derivative
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	12.67	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	133.65 m³·mol⁻¹	ChemAxon
Polarizability	60.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29739954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91692905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sheoran N, Valiya Nadakkakath A, Munjal V, Kundu A, Subaharan K, Venugopal V, Rajamma S, Eapen SJ, Kumar A: Genetic analysis of plant endophytic Pseudomonas putida BP25 and chemo-profiling of its antimicrobial volatile organic compounds. Microbiol Res. 2015 Apr;173:66-78. doi: 10.1016/j.micres.2015.02.001. Epub 2015 Feb 17. [PubMed:25801973 ]
LOTUS database [Link]

Showing NP-Card for tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate (NP0288960)

MOL for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

3D MOL for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

3D SDF for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

3D-SDF for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

PDB for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

3D PDB for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

SMILES for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

INCHI for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

Structure for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)

3D Structure for NP0288960 (tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate)