NP-MRD: Showing NP-Card for n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid (NP0253407)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 17:16:14 UTC

Updated at

2022-09-07 17:16:15 UTC

NP-MRD ID

NP0253407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid

Description

Taveuniamide F belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. Based on a literature review very few articles have been published on Taveuniamide F.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -1.6527   -3.6645    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.3702    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.4590    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -1.2370    1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.5739    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0205   -0.5812   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    0.1409   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.5591   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    2.1611   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508    2.6613   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429    3.2369   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    2.5133   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6389    3.1668   -1.3684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -1.3416    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.8622    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.5970   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.3337   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    0.7663   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.8046    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    2.0671    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    2.0083    2.6749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    2.0027   -0.0979 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -3.9261    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -3.7098    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -4.5018    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -3.0689    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    0.4693    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -1.6360   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.1805   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    0.0852   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -0.4240   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    2.0844   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    1.6927    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    4.2625   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880    1.4795   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -2.3440    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.6650    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.5564    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    0.1090    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    0.4112   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -1.3947   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.1867   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -1.2862   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980    0.8592   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    1.7402   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.6642    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -0.0246    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    2.9790    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
M  END


  Mrv1652309072219162D          

 22 21  0  0  0  0            999 V2000
    7.6164    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 Cl  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
  2  4  2  0  0  0  0
  4  5  1  4  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  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 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
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CCCCCCC(Cl)Cl)CCCC#C\C=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H26Cl3NO/c1-15(22)21-16(11-7-3-2-6-10-14-18)12-8-4-5-9-13-17(19)20/h10,14,16-17H,3-5,7-9,11-13H2,1H3,(H,21,22)/b14-10+

> <INCHI_KEY>
ARWYVRRMHQNULF-GXDHUFHOSA-N

> <FORMULA>
C17H26Cl3NO

> <MOLECULAR_WEIGHT>
366.75

> <EXACT_MASS>
365.1079976

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90304638337294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid

> <JCHEM_LOGP>
6.232934525666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4068389281713465

> <JCHEM_PKA_STRONGEST_BASIC>
3.9253127035255133

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
98.46099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.217  11.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.217   9.748   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.884   8.978   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      15.551   8.978   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.883   8.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.549   8.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.549  10.518   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       6.215  11.288   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      26.220   7.438   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0      24.887   5.128   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
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                                                            
CONECT   14    5   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆Cl₃NO

Average Mass

366.7500 Da

Monoisotopic Mass

365.10800 Da

IUPAC Name

N-[(1E)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid

Traditional Name

N-[(1E)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCCCCC(Cl)Cl)CCCC#C\C=C\Cl

InChI Identifier

InChI=1S/C17H26Cl3NO/c1-15(22)21-16(11-7-3-2-6-10-14-18)12-8-4-5-9-13-17(19)20/h10,14,16-17H,3-5,7-9,11-13H2,1H3,(H,21,22)/b14-10+

InChI Key

ARWYVRRMHQNULF-GXDHUFHOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Secondary carboxylic acid amide
Vinyl chloride
Vinyl halide
Haloalkene
Chloroalkene
Alkyl halide
Alkyl chloride
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	6.23	ChemAxon
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	98.46 m³·mol⁻¹	ChemAxon
Polarizability	40.9 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

C00034713

Chemspider ID

9408979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11233931

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid (NP0253407)

MOL for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

3D MOL for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

3D SDF for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

3D-SDF for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

PDB for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

3D PDB for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

SMILES for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

INCHI for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

Structure for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)

3D Structure for NP0253407 (n-[(1e)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid)