NP-MRD: Showing NP-Card for 8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne (NP0003682)

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Record Information

Version

2.0

Created at

2020-12-09 00:52:03 UTC

Updated at

2021-07-15 16:47:05 UTC

NP-MRD ID

NP0003682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne

Provided By

NPAtlas

Description

8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne is found in Microcoleus. Based on a literature review very few articles have been published on N-(1,1,1,15,15,15-hexachloropentadeca-3,12-diyn-8-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 46 45  0  0  0  0            999 V2000
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    0.4634   -2.0887   -2.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117493D          

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M  END
> <DATABASE_ID>
NP0003682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])C([H])(C([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])C(Cl)(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H21Cl6NO/c1-14(25)24-15(10-6-2-4-8-12-16(18,19)20)11-7-3-5-9-13-17(21,22)23/h15H,2-3,6-7,10-13H2,1H3,(H,24,25)

> <INCHI_KEY>
LRVUEDNFXURUBM-UHFFFAOYSA-N

> <FORMULA>
C17H21Cl6NO

> <MOLECULAR_WEIGHT>
468.06

> <EXACT_MASS>
464.9754305

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72610829801685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,1,1,15,15,15-hexachloropentadeca-3,12-diyn-8-yl)acetamide

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
6.247358157000001

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.17111015557156

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.542100934360747

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2112551028207723

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
112.88619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,1,1,15,15,15-hexachloropentadeca-3,12-diyn-8-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0528   -2.8319   -4.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.8028   -3.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.7145   -4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.0887   -2.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -2.3778   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -2.2097    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.9363    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    0.2794    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.3441    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    2.1823    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    3.1596    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    3.6287    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    4.8458    2.4042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    4.4186    2.7468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.2968    3.3550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.2945   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.0346   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.3702    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.2373    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.7007    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.8137    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    3.0287    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    4.3166    1.6718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.6181    0.6543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    2.6576    3.3110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -2.6710   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.8084   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.7999   -5.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.8505   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -3.6327   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -2.5577    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.9705   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -1.1239    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.6831   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.6550   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1860    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.7636    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    4.0479    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -2.5990    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -3.0958   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.2172    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.6356   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6460    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.2373    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.0417    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927    1.4417    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  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  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.053  -2.832  -4.572  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.504  -1.803  -3.529  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.896  -0.715  -4.040  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.463  -2.089  -2.201  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.423  -2.378  -0.857  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.612  -2.210   0.008  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.314  -0.936   0.137  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.630   0.279   0.620  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.670   1.344   0.688  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.529   2.182   0.750  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.583   3.160   0.831  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.735   3.629   2.260  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       6.035   4.846   2.404  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.192   4.419   2.747  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       5.038   2.297   3.355  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -0.843  -2.295  -0.104  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.601  -1.035  -0.044  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.867  -1.370   0.792  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.742  -0.237   0.903  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.496   0.701   0.976  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.431   1.814   1.035  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.802   3.029   1.670  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -6.047   4.317   1.672  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -3.453   3.618   0.654  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      -4.273   2.658   3.311  0.00  0.00          Cl+0
HETATM   26  H   UNK     0      -0.973  -2.671  -4.867  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.184  -3.808  -4.074  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.795  -2.800  -5.379  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.915  -0.851  -1.902  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.482  -3.633  -0.949  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.347  -2.558   1.053  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.410  -2.970  -0.323  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.156  -1.124   0.896  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.936  -0.683  -0.788  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.843   0.655  -0.076  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.176   0.186   1.610  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.587   2.764   0.477  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.274   4.048   0.217  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.641  -2.599   0.976  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.593  -3.096  -0.417  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.149  -0.217   0.548  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.910  -0.636  -1.024  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.479  -1.646   1.819  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.335  -2.237   0.333  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.856   2.042   0.020  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.293   1.442   1.634  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6   16   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    5   17   39   40                                             
CONECT   17   16   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   45   46                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

RDKit          3D

46 45  0  0  0  0  0  0  0  0999 V2000
    0.0528   -2.8319   -4.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.8028   -3.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.7145   -4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.0887   -2.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -2.3778   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -2.2097    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.9363    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    0.2794    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.3441    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    2.1823    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    3.1596    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    3.6287    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    4.8458    2.4042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    4.4186    2.7468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.2968    3.3550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.2945   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.0346   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.3702    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.2373    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.7007    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.8137    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    3.0287    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    4.3166    1.6718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.6181    0.6543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    2.6576    3.3110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -2.6710   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.8084   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.7999   -5.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.8505   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -3.6327   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -2.5577    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.9705   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -1.1239    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.6831   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.6550   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1860    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.7636    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    4.0479    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -2.5990    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -3.0958   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.2172    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.6356   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6460    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.2373    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.0417    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927    1.4417    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  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  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(1,1,1,15,15,15-Hexachloropentadeca-3,12-diyn-8-yl)ethanimidate	Generator

Chemical Formula

C₁₇H₂₁Cl₆NO

Average Mass

468.0600 Da

Monoisotopic Mass

464.97543 Da

IUPAC Name

N-(1,1,1,15,15,15-hexachloropentadeca-3,12-diyn-8-yl)acetamide

Traditional Name

N-(1,1,1,15,15,15-hexachloropentadeca-3,12-diyn-8-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CCCC#CCC(Cl)(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C17H21Cl6NO/c1-14(25)24-15(10-6-2-4-8-12-16(18,19)20)11-7-3-5-9-13-17(21,22)23/h15H,2-3,6-7,10-13H2,1H3,(H,24,25)

InChI Key

LRVUEDNFXURUBM-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Microcoleus	NPAtlas	11374946

Chemical Taxonomy

Description

This compound 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
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
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	6.19	ALOGPS
logP	6.25	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	112.89 m³·mol⁻¹	ChemAxon
Polarizability	45.73 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

NPAtlas ID

NPA014856

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9180345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11005154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne (NP0003682)

MOL for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

3D MOL for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

3D SDF for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

3D-SDF for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

PDB for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

3D PDB for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

SMILES for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

INCHI for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

Structure for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)

3D Structure for NP0003682 (8-Acetamido-1,1,1,15,15,15-hexachloropentadeca-3,12-diyne)