NP-MRD: Showing NP-Card for Cylindrocyclophane C2 (NP0009452)

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Record Information

Version

2.0

Created at

2020-12-09 06:49:53 UTC

Updated at

2021-07-15 17:03:18 UTC

NP-MRD ID

NP0009452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cylindrocyclophane C2

Provided By

NPAtlas

Description

Cylindrocyclophane C2 belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Cylindrocyclophane C2 is found in Nostoc sp. Based on a literature review very few articles have been published on Cylindrocyclophane C2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 97 99  0  0  0  0            999 V2000
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    7.5584    0.3528   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6127   -2.9737    0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120323D          

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 16 69  1  0  0  0  0
 19 70  1  0  0  0  0
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 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
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 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 88  1  1  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 92  1  6  0  0  0
 35 93  1  0  0  0  0
 37 94  1  0  0  0  0
 39 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1

> <INCHI_KEY>
NEHSJAVXGQMVJK-JSTSWHIPSA-N

> <FORMULA>
C36H54Cl2O5

> <MOLECULAR_WEIGHT>
637.72

> <EXACT_MASS>
636.3348302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.24448728932691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
11.324693822

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006412683490975

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.414198789421864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.162853043324011

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
179.9931

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 15 16  1  0
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 18 19  1  0
 18 20  2  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 38 39  1  0
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 20 13  1  0
 43 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  1
 11 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  6
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 22 74  1  0
 23 75  1  0
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 24 77  1  0
 24 78  1  0
 25 79  1  6
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 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  1
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  6
 35 93  1  0
 37 94  1  0
 39 95  1  0
 42 96  1  0
 43 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.014  -1.062  -0.218  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.558   0.353  -0.037  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.128   0.273   0.547  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.324  -0.462  -0.455  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.871  -0.703  -0.100  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.662  -1.523   1.157  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.613  -2.974   0.842  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.332  -3.552   1.418  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.697  -4.589   0.537  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.322  -4.095   0.131  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.472  -5.108  -0.639  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.475  -2.843  -0.748  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.774  -2.015  -0.820  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.206  -1.289   0.255  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.371  -0.467   0.230  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.508   0.134   1.545  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.160  -0.340  -0.895  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.720  -1.083  -1.987  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.272  -1.217  -3.316  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.559  -1.894  -1.941  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.373   0.525  -0.957  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.641  -0.157  -0.414  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.491  -0.572   1.017  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.759  -1.211   1.551  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.933  -0.262   1.482  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -7.622   1.201   2.445  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -9.319  -1.097   2.235  0.00  0.00          Cl+0
HETATM   28  C   UNK     0      -4.357   1.953  -0.478  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.490   2.759  -1.385  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.007   2.575  -1.227  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.469   2.856   0.133  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.721   4.133   0.281  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.539   5.375   0.081  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.540   4.215  -0.553  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.265   5.413  -0.313  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.382   2.948  -0.463  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.461   2.015  -1.458  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.257   0.838  -1.359  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.097   0.092  -2.606  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.008   0.551  -0.243  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.939   1.477   0.764  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.580   1.529   2.069  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.132   2.655   0.643  0.00  0.00           C+0
HETATM   44  H   UNK     0       7.730  -1.456  -1.228  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.615  -1.725   0.555  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.140  -1.050  -0.134  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.191   0.915   0.664  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.530   0.881  -1.011  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.139  -0.179   1.535  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.774   1.347   0.569  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.319   0.113  -1.400  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.771  -1.448  -0.685  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.618  -1.532  -0.820  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.454  -1.248   1.885  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.710  -1.149   1.609  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.699  -3.151  -0.250  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.478  -3.479   1.329  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.512  -4.009   2.416  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.596  -2.745   1.602  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.637  -5.556   1.070  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.293  -4.791  -0.380  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.277  -3.770   1.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.046  -5.542  -1.498  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.379  -4.563  -1.018  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.868  -5.909   0.023  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.890  -3.274  -1.681  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.410  -2.258  -0.454  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.778  -1.190   1.313  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.852  -0.060   2.248  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.837  -1.787  -3.981  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.437  -2.400  -2.958  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.739   0.794  -2.007  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.924  -1.009  -1.076  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.495   0.549  -0.469  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.691  -1.333   1.159  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.249   0.288   1.658  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.990  -2.095   0.925  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.639  -1.558   2.588  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.233  -0.017   0.452  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.104   2.078   0.578  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.417   2.373  -0.614  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.725   2.566  -2.470  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.670   3.870  -1.240  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.665   1.577  -1.634  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.458   3.300  -1.918  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.820   2.046   0.529  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.322   2.906   0.847  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.371   4.172   1.357  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.874   6.229   0.403  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.404   5.416   0.771  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.797   5.588  -0.971  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.169   4.503  -1.553  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.274   5.535   0.687  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.929   1.992  -2.478  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.538   0.385  -3.336  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.409   2.282   2.666  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.250   3.228   1.630  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   40   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   58   59                                             
CONECT    9    8   10   60   61                                             
CONECT   10    9   11   12   62                                             
CONECT   11   10   63   64   65                                             
CONECT   12   10   13   66   67                                             
CONECT   13   12   14   20                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   69                                                       
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   70                                                       
CONECT   20   18   13   71                                                  
CONECT   21   17   22   28   72                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   25   77   78                                             
CONECT   25   24   26   27   79                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   80   81                                             
CONECT   29   28   30   82   83                                             
CONECT   30   29   31   84   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   34   88                                             
CONECT   33   32   89   90   91                                             
CONECT   34   32   35   36   92                                             
CONECT   35   34   93                                                       
CONECT   36   34   37   43                                                  
CONECT   37   36   38   94                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   95                                                       
CONECT   40   38   41    5                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   96                                                       
CONECT   43   41   36   97                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   39                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  198    0
END

RDKit          3D

97 99  0  0  0  0  0  0  0  0999 V2000
    8.0143   -1.0620   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    0.3528   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.2728    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235   -0.4619   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -0.7030   -0.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6624   -1.5233    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.9737    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -3.5521    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -4.5887    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -4.0952    0.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4720   -5.1084   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746   -2.8429   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -2.0149   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -1.2886    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.4669    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    0.1335    1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.3396   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.0833   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -1.2166   -3.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.8943   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733    0.5245   -0.9568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6414   -0.1567   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906   -0.5720    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7592   -1.2107    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328   -0.2620    1.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6219    1.2008    2.4451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.3188   -1.0966    2.2350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567    1.9528   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    2.7587   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    2.5748   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    2.8560    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    4.1334    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5388    5.3747    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    4.2153   -0.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2649    5.4134   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    2.9477   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    2.0146   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.8375   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.0919   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.5506   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.4767    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    1.5294    2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.6549    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -1.4562   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151   -1.7249    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1400   -1.0504   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.9150    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303    0.8809   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -0.1790    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    1.3468    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1131   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -1.4480   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.5321   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.2481    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -1.1493    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -3.1512   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.4787    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -4.0094    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.7448    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -5.5565    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -4.7909   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -3.7701    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -5.5419   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -4.5630   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -5.9089    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.2743   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -2.2576   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -1.1898    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -0.0603    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.7867   -3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -2.3995   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    0.7939   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -1.0092   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.5492   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.3331    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    0.2879    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902   -2.0952    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -1.5582    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.0167    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    2.0781    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    2.3733   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    2.5656   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    3.8699   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.5772   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    3.3001   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.0455    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.9055    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    4.1717    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    6.2285    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    5.4159    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    5.5883   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    4.5026   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    5.5355    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.9917   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    0.3848   -3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    2.2822    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    3.2277    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 40  5  1  0
 20 13  1  0
 43 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
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 11 63  1  0
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 33 89  1  0
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 34 92  1  6
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 37 94  1  0
 39 95  1  0
 42 96  1  0
 43 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄Cl₂O₅

Average Mass

637.7200 Da

Monoisotopic Mass

636.33483 Da

IUPAC Name

(2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

Traditional Name

(2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

CAS Registry Number

Not Available

SMILES

CCCC[C@H]1CCCC[C@H](C)CC2=CC(O)=C([C@@H](CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](O)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1

InChI Key

NEHSJAVXGQMVJK-JSTSWHIPSA-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
Nostoc sp.	NPAtlas	20825206

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	7.34	ALOGPS
logP	11.32	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.99 m³·mol⁻¹	ChemAxon
Polarizability	72.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018847

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25055402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46939426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cylindrocyclophane C2 (NP0009452)

MOL for NP0009452 (Cylindrocyclophane C2)

3D MOL for NP0009452 (Cylindrocyclophane C2)

3D SDF for NP0009452 (Cylindrocyclophane C2)

3D-SDF for NP0009452 (Cylindrocyclophane C2)

PDB for NP0009452 (Cylindrocyclophane C2)

3D PDB for NP0009452 (Cylindrocyclophane C2)

SMILES for NP0009452 (Cylindrocyclophane C2)

INCHI for NP0009452 (Cylindrocyclophane C2)

Structure for NP0009452 (Cylindrocyclophane C2)

3D Structure for NP0009452 (Cylindrocyclophane C2)