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Showing NP-Card for n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid (NP0284054)

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Record Information
Version2.0
Created at2022-09-09 11:35:55 UTC
Updated at2022-09-09 11:35:55 UTC
NP-MRD IDNP0284054
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid
DescriptionTaveuniamide C belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Taveuniamide C.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)


  Mrv1652309092213352D          

 27 26  0  0  0  0            999 V2000
    5.8559    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   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  2  0  0  0  0
  3  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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  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
 21 23  1  0  0  0  0
 24 14  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
Download

3D MOL for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)

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3D SDF for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)

  Mrv1652309092213352D          

 27 26  0  0  0  0            999 V2000
    5.8559    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   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  2  0  0  0  0
  3  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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  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
 21 23  1  0  0  0  0
 24 14  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CCC#CC=C(Cl)Cl)C(CCC\C=C\CC(Cl)Cl)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h4,8,13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)/b8-4+

> <INCHI_KEY>
FRBZGQKWERYAML-XBXARRHUSA-N

> <FORMULA>
C19H25Cl4NO3

> <MOLECULAR_WEIGHT>
457.21

> <EXACT_MASS>
455.0588545

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30761121190165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(7E)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid

> <JCHEM_LOGP>
5.832689757666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.109722127025475

> <JCHEM_PKA_STRONGEST_BASIC>
3.1474884961319582

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
126.0306

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(7E)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)
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PDB for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)
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      10.931   0.151   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.929   7.851   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.595   8.621   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       4.263   8.621   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      21.600   4.771   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      20.267   2.461   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.597   7.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.597   8.621   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   24                                                  
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   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

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3D PDB for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)
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SMILES for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)
COC(=O)C(CCC#CC=C(Cl)Cl)C(CCC\C=C\CC(Cl)Cl)N=C(C)O
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INCHI for NP0284054 (n-[(7e)-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-en-3-yl]ethanimidic acid)
InChI=1S/C19H25Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h4,8,13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)/b8-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H25Cl4NO3
Average Mass457.2100 Da
Monoisotopic Mass455.05885 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC(=O)C(CCC#CC=C(Cl)Cl)C(CCC\C=C\CC(Cl)Cl)N=C(C)O
InChI Identifier
InChI=1S/C19H25Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h4,8,13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)/b8-4+
InChI KeyFRBZGQKWERYAML-XBXARRHUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentBeta amino acids and derivatives  
Alternative Parents
Substituents
  • Beta amino acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Acetamide
    • 

  • Methyl ester
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Ketene acetal or derivatives
    • 

  • Secondary carboxylic acid amide
    • 

  • Chloroalkene
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Haloalkene
    • 

  • Vinyl chloride
    • 

  • Vinyl halide
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Alkyl halide
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00034710  
Chemspider ID9538011  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11363084  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]