NP-MRD: Showing NP-Card for 8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne (NP0003683)

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Record Information

Version

1.0

Created at

2020-12-09 00:52:06 UTC

Updated at

2021-07-15 16:47:05 UTC

NP-MRD ID

NP0003683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Provided By

NPAtlas

Description

8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne is found in Microcoleus. It was first documented in 2001 (PMID: 11374946). Based on a literature review very few articles have been published on N-(1,1,15,15-tetrachloropentadec-3-yn-8-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117493D          

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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  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  1  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  6  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0003683

> <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([H])(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H27Cl4NO/c1-14(23)22-15(10-6-2-4-8-12-16(18)19)11-7-3-5-9-13-17(20)21/h15-17H,2-4,6-8,10-13H2,1H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
XXUGBSMDILTLJG-UHFFFAOYSA-N

> <FORMULA>
C17H27Cl4NO

> <MOLECULAR_WEIGHT>
403.21

> <EXACT_MASS>
401.0846753

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83323883732911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.758032894333333

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.83717226717156

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2112415969413308

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
103.23779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.3712   -3.2819   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.3614   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -2.7254    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.1282   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.2818    0.8643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3066   -0.3927    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.0793    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.0694    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    0.4021    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532    0.8078   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516    1.3270   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021    0.6068   -0.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4820    0.8867    1.2557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -1.1140   -0.8482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    1.1285    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.5055   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.3200    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -0.0623    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0997    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    0.4836   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    0.3780   -0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5594   -1.3166    0.0064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0737    1.0112   -1.5853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -2.8729   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -3.4091   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -4.2698   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.8842   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.7268    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.1622    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -1.4756    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -0.3276   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.2052    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    0.4869    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.1521    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919    1.0784   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519    2.4121   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9393    1.0309   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.7593    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.5728   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.6304   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.0958   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    1.9701    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.7920   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.6403   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.5267    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274   -1.1455    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    0.4979    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    0.0364   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    1.5946   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    1.0022    0.6534 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  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  6
 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
 20 49  1  0
 21 50  1  1
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       0.371  -3.282  -1.555  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.522  -2.361  -0.384  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.293  -2.725   0.538  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.168  -1.128  -0.301  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.025  -0.282   0.864  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.307  -0.393   1.638  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.420   0.079   0.781  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.776  -0.069   1.524  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.859   0.402   0.660  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.753   0.808  -0.040  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.852   1.327  -0.885  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.102   0.607  -0.449  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -8.482   0.887   1.256  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -7.999  -1.114  -0.848  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       0.277   1.129   0.522  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.416   1.506  -0.308  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.824   1.320   0.036  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.314  -0.062   0.223  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.819  -0.100   0.515  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.637   0.484  -0.585  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.111   0.378  -0.221  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       7.559  -1.317   0.006  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       8.074   1.011  -1.585  0.00  0.00          Cl+0
HETATM   24  H   UNK     0      -0.303  -2.873  -2.313  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.409  -3.409  -1.963  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.041  -4.270  -1.193  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.784  -0.884  -1.095  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.801  -0.727   1.519  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.234   0.162   2.595  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.502  -1.476   1.875  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.488  -0.328  -0.217  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.341   1.205   0.680  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.747   0.487   2.458  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.880  -1.152   1.774  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.692   1.078  -1.954  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.952   2.412  -0.712  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.939   1.031  -1.079  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.268   1.759   1.472  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.637   1.573  -0.028  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.293   2.630  -0.519  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.228   1.096  -1.375  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.124   1.970   0.928  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.495   1.792  -0.777  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.162  -0.640  -0.710  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.825  -0.527   1.113  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.127  -1.145   0.689  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.963   0.498   1.431  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.467   0.036  -1.569  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.436   1.595  -0.620  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.334   1.002   0.653  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6   15   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   35   36                                             
CONECT   12   11   13   14   37                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   38   39                                             
CONECT   16   15   17   40   41                                             
CONECT   17   16   18   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   48   49                                             
CONECT   21   20   22   23   50                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
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
    0.3712   -3.2819   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.3614   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -2.7254    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.1282   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.2818    0.8643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3066   -0.3927    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.0793    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.0694    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    0.4021    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532    0.8078   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516    1.3270   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021    0.6068   -0.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4820    0.8867    1.2557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -1.1140   -0.8482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    1.1285    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.5055   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.3200    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -0.0623    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0997    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    0.4836   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    0.3780   -0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5594   -1.3166    0.0064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0737    1.0112   -1.5853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -2.8729   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -3.4091   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -4.2698   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.8842   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.7268    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.1622    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -1.4756    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -0.3276   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.2052    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    0.4869    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.1521    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919    1.0784   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519    2.4121   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9393    1.0309   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.7593    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.5728   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.6304   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.0958   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    1.9701    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.7920   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.6403   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.5267    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274   -1.1455    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    0.4979    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    0.0364   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    1.5946   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    1.0022    0.6534 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  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  6
 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
 20 49  1  0
 21 50  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₁₇H₂₇Cl₄NO

Average Mass

403.2100 Da

Monoisotopic Mass

401.08468 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H27Cl4NO/c1-14(23)22-15(10-6-2-4-8-12-16(18)19)11-7-3-5-9-13-17(20)21/h15-17H,2-4,6-8,10-13H2,1H3,(H,22,23)

InChI Key

XXUGBSMDILTLJG-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	6.03	ALOGPS
logP	5.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.84	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	103.24 m³·mol⁻¹	ChemAxon
Polarizability	42.83 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

NPA001565

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9157508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10982307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orsini MA, Pannell LK, Erickson KL: Polychlorinated acetamides from the cyanobacterium Microcoleus lyngbyaceus. J Nat Prod. 2001 May;64(5):572-7. doi: 10.1021/np000452p. [PubMed:11374946 ]

Showing NP-Card for 8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne (NP0003683)

MOL for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

3D MOL for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

3D SDF for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

3D-SDF for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

PDB for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

3D PDB for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

SMILES for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

INCHI for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

Structure for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)

3D Structure for NP0003683 (8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne)