NP-MRD: Showing NP-Card for 8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne (NP0003684)

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Record Information

Version

2.0

Created at

2020-12-09 00:52:08 UTC

Updated at

2021-07-15 16:47:05 UTC

NP-MRD ID

NP0003684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne

Provided By

NPAtlas

Description

8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne is found in Microcoleus. Based on a literature review very few articles have been published on N-(1,1,15,15,15-pentachloropentadec-3-yn-8-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 50 49  0  0  0  0            999 V2000
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    1.4111    3.4588    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1827   -3.3089    0.2357 Cl  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          

 50 49  0  0  0  0            999 V2000
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  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 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  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  1  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003684

> <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([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H26Cl5NO/c1-14(24)23-15(10-6-2-3-8-12-16(18)19)11-7-4-5-9-13-17(20,21)22/h15-16H,2,4-7,9-13H2,1H3,(H,23,24)/t15-/m1/s1

> <INCHI_KEY>
VCFLVBCNLOSBCN-UHFFFAOYSA-N

> <FORMULA>
C17H26Cl5NO

> <MOLECULAR_WEIGHT>
437.65

> <EXACT_MASS>
435.045703

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.70320575059898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(8S)-1,1,15,15,15-pentachloropentadec-3-yn-8-yl]acetamide

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.210342193333334

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.296717335018077

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2112415969434998

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
108.38129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(8S)-1,1,15,15,15-pentachloropentadec-3-yn-8-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    1.9466    4.6613    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    3.4588    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    3.1411    2.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.7037    0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.5531    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1713    0.2756    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.1016    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.2191   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.4925   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.7235   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.9838   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -3.0761    0.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1827   -3.3089    0.2357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -4.6103    0.0311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.6991    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    2.0116    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.0574   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -0.2962    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -1.2762   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.6360   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -2.7604    0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4297   -4.5285    0.4434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034   -2.2091   -0.7965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -2.0170    1.7502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    5.3341    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    5.0836   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    4.2998   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.9931   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.4957    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.5567    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1189   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.1681    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    0.9719   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -1.1273   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.0150    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -2.2503   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -1.0771   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -2.7660    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    2.5307    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.7619    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    2.2245    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    3.0577    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.4758   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    0.9747   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -0.6061    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.0403    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.3978   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -0.8214   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -3.1346   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -3.2235   -1.6101 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
  5 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
 21 22  1  1
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  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       1.947   4.661   0.294  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.411   3.459   1.025  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.901   3.141   2.137  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.360   2.704   0.444  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.165   1.553   1.126  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.171   0.276   0.466  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.702   0.102   0.409  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.989  -1.219  -0.275  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.400  -1.492  -0.387  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.577  -1.724  -0.460  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.006  -1.984  -0.536  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.427  -3.076   0.412  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       8.183  -3.309   0.236  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       5.633  -4.610   0.031  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -1.565   1.699   1.592  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.577   2.012   0.573  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.833   1.057  -0.538  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.281  -0.296   0.028  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.538  -1.276  -1.067  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.955  -2.636  -0.655  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.207  -2.760   0.135  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -5.430  -4.529   0.443  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      -6.603  -2.209  -0.797  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -5.124  -2.017   1.750  0.00  0.00          Cl+0
HETATM   25  H   UNK     0       2.359   5.334   1.059  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.076   5.084  -0.249  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.748   4.300  -0.386  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.041   2.993  -0.502  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.467   1.496   2.116  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.193  -0.557   1.129  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.188   0.119  -0.545  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.092   0.168   1.427  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.078   0.972  -0.164  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.541  -1.127  -1.307  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.455  -2.015   0.249  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.319  -2.250  -1.569  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.599  -1.077  -0.270  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.216  -2.766   1.452  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.557   2.531   2.381  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.867   0.762   2.170  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.562   2.224   1.124  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.357   3.058   0.158  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.782   1.476  -1.062  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.076   0.975  -1.316  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.537  -0.606   0.760  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.271  -0.040   0.521  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.551  -1.398  -1.611  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.199  -0.821  -1.842  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.080  -3.135  -0.178  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.115  -3.224  -1.610  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6   15   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   36   37                                             
CONECT   12   11   13   14   38                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   45   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

RDKit          3D

50 49  0  0  0  0  0  0  0  0999 V2000
    1.9466    4.6613    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    3.4588    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    3.1411    2.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.7037    0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.5531    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1713    0.2756    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.1016    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.2191   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.4925   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.7235   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.9838   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -3.0761    0.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1827   -3.3089    0.2357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -4.6103    0.0311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.6991    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    2.0116    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.0574   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -0.2962    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -1.2762   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.6360   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -2.7604    0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4297   -4.5285    0.4434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034   -2.2091   -0.7965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -2.0170    1.7502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    5.3341    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    5.0836   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    4.2998   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.9931   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.4957    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.5567    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1189   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.1681    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    0.9719   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -1.1273   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.0150    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -2.2503   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -1.0771   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -2.7660    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    2.5307    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.7619    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    2.2245    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    3.0577    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.4758   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    0.9747   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -0.6061    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.0403    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.3978   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -0.8214   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -3.1346   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -3.2235   -1.6101 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
  5 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
 21 22  1  1
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(1,1,15,15,15-Pentachloropentadec-3-yn-8-yl)ethanimidate	Generator

Chemical Formula

C₁₇H₂₆Cl₅NO

Average Mass

437.6500 Da

Monoisotopic Mass

435.04570 Da

IUPAC Name

N-[(8S)-1,1,15,15,15-pentachloropentadec-3-yn-8-yl]acetamide

Traditional Name

N-[(8S)-1,1,15,15,15-pentachloropentadec-3-yn-8-yl]acetamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H26Cl5NO/c1-14(24)23-15(10-6-2-3-8-12-16(18)19)11-7-4-5-9-13-17(20,21)22/h15-16H,2,4-7,9-13H2,1H3,(H,23,24)

InChI Key

VCFLVBCNLOSBCN-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

Classification

Not classified

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	6.32	ALOGPS
logP	6.21	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.3	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	14	ChemAxon
Refractivity	108.38 m³·mol⁻¹	ChemAxon
Polarizability	44.7 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

NPA007506

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9049105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10873828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne (NP0003684)

MOL for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

3D MOL for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

3D SDF for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

3D-SDF for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

PDB for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

3D PDB for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

SMILES for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

INCHI for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

Structure for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)

3D Structure for NP0003684 (8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne)