NP-MRD: Showing NP-Card for hexacosyl 2,2,3,3,3-pentafluoropropanoate (NP0318109)

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Record Information

Version

2.0

Created at

2022-09-11 18:24:28 UTC

Updated at

2022-09-11 18:24:28 UTC

NP-MRD ID

NP0318109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hexacosyl 2,2,3,3,3-pentafluoropropanoate

Description

Hexacosyl pentafluoropropionate 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. hexacosyl 2,2,3,3,3-pentafluoropropanoate is found in Terminalia chebula. Based on a literature review very few articles have been published on Hexacosyl pentafluoropropionate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220242D          

 36 35  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5532    8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7282    9.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    9.8112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2677    8.6842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4427   10.1131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112220242D          

 36 35  0  0  0  0            999 V2000
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   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5532    8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7282    9.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    9.8112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2677    8.6842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4427   10.1131    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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318109

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H53F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-27(35)28(30,31)29(32,33)34/h2-26H2,1H3

> <INCHI_KEY>
PAKFICMSOWIPAA-UHFFFAOYSA-N

> <FORMULA>
C29H53F5O2

> <MOLECULAR_WEIGHT>
528.733

> <EXACT_MASS>
528.396571762

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.691445781974245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosyl 2,2,3,3,3-pentafluoropropanoate

> <JCHEM_LOGP>
12.859929339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.011399300909142

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
138.18659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexacosyl 2,2,3,3,3-pentafluoropropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      61.062  16.774   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      62.396  14.464   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      64.499  15.440   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      62.959  18.108   0.000  0.00  0.00           F+0
HETATM   33  C   UNK     0      65.063  17.544   0.000  0.00  0.00           C+0
HETATM   34  F   UNK     0      66.397  18.314   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0      65.833  16.210   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      64.293  18.878   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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Value	Source
Hexacosyl pentafluoropropionic acid	Generator

Chemical Formula

C₂₉H₅₃F₅O₂

Average Mass

528.7330 Da

Monoisotopic Mass

528.39657 Da

IUPAC Name

hexacosyl 2,2,3,3,3-pentafluoropropanoate

Traditional Name

hexacosyl 2,2,3,3,3-pentafluoropropanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C29H53F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-27(35)28(30,31)29(32,33)34/h2-26H2,1H3

InChI Key

PAKFICMSOWIPAA-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
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	12.86	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	28	ChemAxon
Refractivity	138.19 m³·mol⁻¹	ChemAxon
Polarizability	62.69 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

29739977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91692952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hexacosyl 2,2,3,3,3-pentafluoropropanoate (NP0318109)

MOL for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

3D MOL for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

3D SDF for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

3D-SDF for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

PDB for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

3D PDB for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

SMILES for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

INCHI for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

Structure for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)

3D Structure for NP0318109 (hexacosyl 2,2,3,3,3-pentafluoropropanoate)