NP-MRD: Showing NP-Card for Aranazole C (NP0018630)

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Record Information

Version

2.0

Created at

2021-01-06 03:17:33 UTC

Updated at

2021-07-15 17:28:44 UTC

NP-MRD ID

NP0018630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aranazole C

Provided By

NPAtlas

Description

Aranazole C is found in Fischerella sp. PCC 9339. Based on a literature review very few articles have been published on 1-(2-{[(4R)-6-[(7Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-en-1-yl]-5-methyl-1,3-dioxan-4-yl](methoxy)methyl}-1,3-thiazol-4-yl)ethan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104363D          

 73 74  0  0  0  0            999 V2000
    7.7203   -2.9888    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -1.8159    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8025   -1.9454   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4052   -1.9192   -1.5632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -1.0110   -1.3911 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0358    0.4462   -1.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510    1.4000   -2.0555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.9907    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.2082    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8911    2.5866    2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.2878    1.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
    7.7203   -2.9888    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -1.8159    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 49  1  0
 10 50  1  6
 12 51  1  6
 13 52  1  0
 14 53  1  1
 16 54  1  6
 18 55  1  1
 20 56  1  0
 20 57  1  0
 21 58  1  6
 23 59  1  0
 23 60  1  0
 25 61  1  1
 26 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  6
 38 71  1  0
 38 72  1  0
 38 73  1  0
M  END


  Mrv1652306242104363D          

 73 74  0  0  0  0            999 V2000
    7.7203   -2.9888    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -1.8159    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8025   -1.9454   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7510    1.4000   -2.0555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.9907    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 36 29  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
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 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]([H])(Cl)C(\[H])=C(\[H])[C@]([H])(Cl)C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])[H])[C@@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)C([H])([H])[C@]1([H])OC([H])([H])O[C@@]([H])([C@@]([H])(OC([H])([H])[H])C2=NC(=C([H])S2)C(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H35Cl6NO5S/c1-5-14(26)8-15(27)6-7-16(28)22(34)21(31)20(30)17(29)9-19-12(2)23(37-11-36-19)24(35-4)25-32-18(10-38-25)13(3)33/h6-7,10,12,14-17,19-24,34H,5,8-9,11H2,1-4H3/b7-6-/t12-,14+,15+,16-,17-,19+,20+,21+,22+,23-,24-/m1/s1

> <INCHI_KEY>
KVAGQEMNZHLCBY-FLUAYDDVSA-N

> <FORMULA>
C25H35Cl6NO5S

> <MOLECULAR_WEIGHT>
674.32

> <EXACT_MASS>
671.0367106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
65.52328823972971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(R)-[(4R,5R,6S)-6-[(2R,3S,4R,5S,6R,7Z,9R,11S)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-en-1-yl]-5-methyl-1,3-dioxan-4-yl](methoxy)methyl]-1,3-thiazol-4-yl}ethan-1-one

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.481550380333334

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.443626313514535

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.060692120653961

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24332616353326275

> <JCHEM_POLAR_SURFACE_AREA>
77.88

> <JCHEM_REFRACTIVITY>
154.85179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(R)-[(4R,5R,6S)-6-[(2R,3S,4R,5S,6R,7Z,9R,11S)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-en-1-yl]-5-methyl-1,3-dioxan-4-yl](methoxy)methyl]-1,3-thiazol-4-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
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    4.7510    1.4000   -2.0555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2830    2.6380    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    3.2123   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.0672   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    2.2091   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    3.3210   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.0127    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.3667   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -2.5397   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -3.7202   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.3425   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7085   -3.0203    3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286   -2.3029    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -1.5962    4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2855    0.7083    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.3517   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.1930    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.1191   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.2731   -1.5824 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 31 35  2  0
 35 36  1  0
 25 37  1  0
 37 38  1  0
 37 21  1  0
 36 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  5 45  1  0
  5 46  1  0
  6 47  1  6
  8 48  1  0
  9 49  1  0
 10 50  1  6
 12 51  1  6
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 21 58  1  6
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 23 60  1  0
 25 61  1  1
 26 62  1  6
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 28 64  1  0
 28 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  6
 38 71  1  0
 38 72  1  0
 38 73  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       7.720  -2.989   1.290  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.914  -1.816   0.706  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.803  -1.945  -0.780  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       8.405  -1.919  -1.563  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       5.819  -1.011  -1.391  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.036   0.446  -1.246  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.751   1.400  -2.055  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       6.398   0.991   0.050  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.534   1.208   0.992  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.069   0.948   0.915  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       3.677  -0.158   2.277  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       3.402   2.258   1.224  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.891   2.587   2.539  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.935   2.288   1.362  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       1.446   3.986   1.736  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       1.097   1.858   0.184  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.444   0.179  -0.187  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -0.353   2.028   0.567  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -0.819   1.034   1.949  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -1.338   2.217  -0.490  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.657   1.275  -1.554  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.646   1.937  -2.405  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.784   2.224  -1.714  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.041   1.557  -0.562  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.622   0.230  -0.503  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.701  -0.684  -1.016  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.422  -2.013  -1.025  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.581  -2.617  -2.273  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.000  -0.411  -0.261  0.00  0.00           C+0
HETATM   30  N   UNK     0      -6.374  -0.917   0.898  0.00  0.00           N+0
HETATM   31  C   UNK     0      -7.517  -0.582   1.412  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.018  -1.107   2.716  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.192  -2.064   3.494  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.106  -0.778   3.191  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.291   0.304   0.700  0.00  0.00           C+0
HETATM   36  S   UNK     0      -7.314   0.597  -0.670  0.00  0.00           S+0
HETATM   37  C   UNK     0      -2.362  -0.014  -1.272  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.534  -1.164  -0.833  0.00  0.00           C+0
HETATM   39  H   UNK     0       8.805  -2.863   1.095  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.375  -3.949   0.862  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.590  -3.032   2.389  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.931  -1.826   1.213  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.472  -0.917   1.054  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.359  -2.990  -0.941  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.807  -1.358  -0.990  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.819  -1.239  -2.509  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.944   0.669  -1.916  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.454   1.274   0.308  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.856   1.624   1.963  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.771   0.450   0.011  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.812   3.092   0.594  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.383   2.026   3.188  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.602   1.715   2.266  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.356   2.502  -0.695  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.317   3.115   1.068  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.283   2.638   0.020  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.041   3.212  -1.058  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.848   1.067  -2.277  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.624   2.209  -2.448  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.711   3.321  -1.437  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.415   0.013   0.566  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.954  -0.367  -2.049  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.599  -2.540  -2.672  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.425  -3.720  -2.079  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.832  -2.342  -3.015  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.708  -3.020   3.693  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.229  -2.303   3.002  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.019  -1.596   4.506  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.286   0.708   0.967  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.692  -0.352  -2.355  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.191  -1.193   0.193  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.123  -2.119  -0.977  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.708  -1.273  -1.582  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4    5   44                                             
CONECT    4    3                                                            
CONECT    5    3    6   45   46                                             
CONECT    6    5    7    8   47                                             
CONECT    7    6                                                            
CONECT    8    6    9   48                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   12   50                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   51                                             
CONECT   13   12   52                                                       
CONECT   14   12   15   16   53                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   54                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   55                                             
CONECT   19   18                                                            
CONECT   20   18   21   56   57                                             
CONECT   21   20   22   37   58                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   59   60                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   37   61                                             
CONECT   26   25   27   29   62                                             
CONECT   27   26   28                                                       
CONECT   28   27   63   64   65                                             
CONECT   29   26   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   66   67   68                                             
CONECT   34   32                                                            
CONECT   35   31   36   69                                                  
CONECT   36   35   29                                                       
CONECT   37   25   38   21   70                                             
CONECT   38   37   71   72   73                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

RDKit          3D

73 74  0  0  0  0  0  0  0  0999 V2000
    7.7203   -2.9888    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -1.8159    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -1.9454   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0358    0.4462   -1.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510    1.4000   -2.0555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.9907    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.2082    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.9481    0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6773   -0.1583    2.2774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.2582    1.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8911    2.5866    2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.2878    1.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4457    3.9863    1.7364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    1.8584    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.5166   -0.5823    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0175   -1.1065    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917   -2.0645    3.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2909    0.3044    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3142    0.5967   -0.6703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.0144   -1.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5337   -1.1643   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045   -2.8627    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -3.9493    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -3.0320    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -1.8259    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -0.9171    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587   -2.9896   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -1.3577   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -1.2386   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438    0.6694   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2738    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    1.6235    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708    0.4504    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    3.0925    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.0257    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.7154    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    2.5024   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.1148    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    2.6380    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    3.2123   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.0672   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    2.2091   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    3.3210   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.0127    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.3667   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -2.5397   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -3.7202   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.3425   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7085   -3.0203    3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286   -2.3029    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -1.5962    4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2855    0.7083    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.3517   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.1930    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.1191   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.2731   -1.5824 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 31 35  2  0
 35 36  1  0
 25 37  1  0
 37 38  1  0
 37 21  1  0
 36 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  5 45  1  0
  5 46  1  0
  6 47  1  6
  8 48  1  0
  9 49  1  0
 10 50  1  6
 12 51  1  6
 13 52  1  0
 14 53  1  1
 16 54  1  6
 18 55  1  1
 20 56  1  0
 20 57  1  0
 21 58  1  6
 23 59  1  0
 23 60  1  0
 25 61  1  1
 26 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  6
 38 71  1  0
 38 72  1  0
 38 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₅Cl₆NO₅S

Average Mass

674.3200 Da

Monoisotopic Mass

671.03671 Da

IUPAC Name

1-{2-[(R)-[(4R,5R,6S)-6-[(2R,3S,4R,5S,6R,7Z,9R,11S)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-en-1-yl]-5-methyl-1,3-dioxan-4-yl](methoxy)methyl]-1,3-thiazol-4-yl}ethan-1-one

Traditional Name

1-{2-[(R)-[(4R,5R,6S)-6-[(2R,3S,4R,5S,6R,7Z,9R,11S)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-en-1-yl]-5-methyl-1,3-dioxan-4-yl](methoxy)methyl]-1,3-thiazol-4-yl}ethanone

CAS Registry Number

Not Available

SMILES

CCC(Cl)CC(Cl)\C=C/C(Cl)C(O)C(Cl)C(Cl)C(Cl)CC1OCO[C@@H](C(OC)C2=NC(=CS2)C(C)=O)C1C

InChI Identifier

InChI=1S/C25H35Cl6NO5S/c1-5-14(26)8-15(27)6-7-16(28)22(34)21(31)20(30)17(29)9-19-12(2)23(37-11-36-19)24(35-4)25-32-18(10-38-25)13(3)33/h6-7,10,12,14-17,19-24,34H,5,8-9,11H2,1-4H3/b7-6-/t12?,14?,15?,16?,17?,19?,20?,21?,22?,23-,24?/m1/s1

InChI Key

KVAGQEMNZHLCBY-FLUAYDDVSA-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
Fischerella sp. PCC 9339	NPAtlas	30141631

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	6.1	ALOGPS
logP	6.48	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.88 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	154.85 m³·mol⁻¹	ChemAxon
Polarizability	65.52 Å³	ChemAxon
Number of Rings	2	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

NPA023960

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aranazole C (NP0018630)

MOL for NP0018630 (Aranazole C)

3D MOL for NP0018630 (Aranazole C)

3D SDF for NP0018630 (Aranazole C)

3D-SDF for NP0018630 (Aranazole C)

PDB for NP0018630 (Aranazole C)

3D PDB for NP0018630 (Aranazole C)

SMILES for NP0018630 (Aranazole C)

INCHI for NP0018630 (Aranazole C)

Structure for NP0018630 (Aranazole C)

3D Structure for NP0018630 (Aranazole C)