NP-MRD: Showing NP-Card for Desotamide D (NP0013127)

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Record Information

Version

2.0

Created at

2021-01-05 22:35:10 UTC

Updated at

2021-07-15 17:13:38 UTC

NP-MRD ID

NP0013127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desotamide D

Provided By

NPAtlas

Description

Desotamide D is found in Streptomyces and Streptomyces scopuliridis. Based on a literature review very few articles have been published on Desotamide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

102103  0  0  0  0            999 V2000
   -6.4148    1.4317    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    0.1895    1.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1003   -0.5401    0.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2994   -0.9018   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    0.4368   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5501   -0.0380   -1.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.0762   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042106553D          

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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 25 36  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 34 29  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  1  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  6  0  0  0
  6 61  1  0  0  0  0
  9 62  1  1  0  0  0
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 44 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 48102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52N8O8/c1-7-19(6)29-34(50)41-25(15-27(36)44)30(46)37-16-28(45)38-24(14-26(43)20-10-8-9-11-21(20)35)32(48)39-22(12-17(2)3)31(47)40-23(13-18(4)5)33(49)42-29/h8-11,17-19,22-25,29H,7,12-16,35H2,1-6H3,(H2,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)(H,41,50)(H,42,49)/t19-,22+,23-,24+,25+,29+/m1/s1

> <INCHI_KEY>
LZYIIJVZWQGRJH-CBHSLMNUSA-N

> <FORMULA>
C34H52N8O8

> <MOLECULAR_WEIGHT>
700.838

> <EXACT_MASS>
700.390810666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.44919750294902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,8S,11S,14R,17S)-8-[2-(2-aminophenyl)-2-oxoethyl]-17-[(2R)-butan-2-yl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.4628473660000002

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.72292828353469

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.301463379188911

> <JCHEM_PKA_STRONGEST_BASIC>
2.4106888822578716

> <JCHEM_POLAR_SURFACE_AREA>
260.78000000000003

> <JCHEM_REFRACTIVITY>
182.64480000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,8S,11S,14R,17S)-8-[2-(2-aminophenyl)-2-oxoethyl]-17-[(2R)-butan-2-yl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
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  4 59  1  0
  5 60  1  6
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  9 62  1  1
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 44 99  1  0
 46100  1  0
 46101  1  0
 48102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.415   1.432   1.504  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.660   0.190   1.904  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.100  -0.540   0.684  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.299  -0.902  -0.159  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.190   0.437  -0.019  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.550  -0.038  -1.203  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.659  -1.076  -1.436  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.859  -1.713  -2.542  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.522  -1.565  -0.634  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.780  -2.653   0.351  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.265  -3.963  -0.124  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.576  -3.978  -0.814  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.356  -4.905   1.099  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.504  -2.146  -1.533  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.792  -1.720  -1.798  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.068  -1.314  -3.013  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.948  -1.658  -0.874  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.247  -2.926  -0.146  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.583  -4.121  -0.944  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.774  -4.031  -1.812  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.726  -5.345  -0.036  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.684  -0.655   0.131  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.168   0.678   0.123  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.908   1.394   1.127  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.953   1.306  -0.963  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.455   1.034  -0.829  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.011   1.564   0.439  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.343   2.179   1.307  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.425   1.367   0.705  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.193   0.690  -0.212  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.558   0.468  -0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.091   0.957   1.164  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.322   1.635   2.082  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.982   1.841   1.853  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.213   2.558   2.838  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.796   2.738  -0.968  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.659   3.416  -1.469  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.774   4.416  -2.239  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.288   2.969  -1.099  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.024   3.652   0.138  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.337   4.039   0.447  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.558   5.041   1.152  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.491   3.252  -0.070  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.495   4.223  -0.607  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.017   5.170   0.394  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.506   6.469   0.018  0.00  0.00           N+0
HETATM   47  O   UNK     0      -4.039   4.850   1.623  0.00  0.00           O+0
HETATM   48  N   UNK     0      -2.915   2.427   1.021  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.280   1.065   0.960  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.777   0.268   1.843  0.00  0.00           O+0
HETATM   51  H   UNK     0      -5.755   2.326   1.500  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.167   1.635   2.311  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.976   1.307   0.569  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.405  -0.472   2.429  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.904   0.454   2.647  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.651  -1.442   1.058  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.542  -0.109  -0.908  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.161  -1.027   0.529  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.215  -1.835  -0.711  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.940   1.266  -0.287  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.813   0.537  -2.093  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.048  -0.738  -0.044  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.493  -2.323   1.166  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.824  -2.804   0.918  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.530  -4.486  -0.798  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.160  -3.071  -0.599  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.157  -4.897  -0.463  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.425  -4.183  -1.900  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.626  -5.923   0.791  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.130  -4.527   1.795  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.353  -4.983   1.587  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.864  -2.999  -2.043  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.839  -1.277  -1.430  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.452  -3.118   0.589  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.150  -2.681   0.500  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.704  -4.370  -1.592  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.609  -3.427  -1.403  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.208  -5.066  -1.921  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.499  -3.730  -2.844  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.747  -5.686   0.322  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.483  -5.186   0.762  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.131  -6.159  -0.689  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.079  -0.969   0.939  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.600   0.885  -1.949  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.925   1.675  -1.638  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.733   0.003  -1.024  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.743   0.316  -1.124  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.172  -0.065  -0.718  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.162   0.777   1.322  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.752   2.014   2.991  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.995   3.571   2.701  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.877   2.069   3.680  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.608   3.312  -0.563  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.410   3.299  -1.921  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.207   1.886  -0.941  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.792   3.846   0.794  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.129   2.566  -0.904  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.953   4.845  -1.363  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.330   3.727  -1.152  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.662   6.698  -0.976  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.696   7.176   0.747  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.941   2.887   1.987  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4    5   56                                             
CONECT    4    3   57   58   59                                             
CONECT    5    3    6   49   60                                             
CONECT    6    5    7   61                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   13   65                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   69   70   71                                             
CONECT   14    9   15   72                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   73                                             
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   21   76                                             
CONECT   20   19   77   78   79                                             
CONECT   21   19   80   81   82                                             
CONECT   22   17   23   83                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   36   84                                             
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   87                                                  
CONECT   31   30   32   88                                                  
CONECT   32   31   33   89                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   91   92                                                  
CONECT   36   25   37   93                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   94   95                                             
CONECT   40   39   41   96                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48   97                                             
CONECT   44   43   45   98   99                                             
CONECT   45   44   46   47                                                  
CONECT   46   45  100  101                                                  
CONECT   47   45                                                            
CONECT   48   43   49  102                                                  
CONECT   49   48   50    5                                                  
CONECT   50   49                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   48                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  206    0
END

RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -6.4148    1.4317    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    0.1895    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -0.5401    0.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2994   -0.9018   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    0.4368   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5501   -0.0380   -1.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.0762   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.7134   -2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.5654   -0.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7798   -2.6534    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -3.9628   -0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5757   -3.9783   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -4.9050    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -2.1461   -1.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.7197   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.3137   -3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -1.6581   -0.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2474   -2.9265   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -4.1211   -0.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7738   -4.0307   -1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -5.3445   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.6547    0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.6778    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    1.3942    1.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.3062   -0.9632 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4555    1.0336   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    1.5643    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431    2.1789    1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254    1.3666    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    0.6897   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    0.4680   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    0.9574    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    1.6351    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    1.8415    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    2.5584    2.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    2.7383   -0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    3.4156   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    4.4164   -2.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    2.9693   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    3.6522    0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    4.0390    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    5.0410    1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    3.2517   -0.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4950    4.2231   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    5.1698    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    6.4689    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    4.8503    1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    2.4266    1.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    1.0647    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.2684    1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    2.3261    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    1.6350    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    1.3070    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -0.4715    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037    0.4536    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -1.4423    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -0.1091   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612   -1.0273    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.8351   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    1.2663   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    0.5372   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.7377   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -2.3232    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -2.8040    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0785   -0.9687    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1622    0.7768    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    2.0141    2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6082    3.3118   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    3.2992   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    1.8857   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1291    2.5658   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    4.8453   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9412    2.8867    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2S,8S,11S,14R,17S)-8-[2-(2-Aminophenyl)-2-oxoethyl]-17-[(2R)-butan-2-yl]-3,6,9,12,15,18-hexahydroxy-11,14-bis(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidate	Generator

Chemical Formula

C₃₄H₅₂N₈O₈

Average Mass

700.8380 Da

Monoisotopic Mass

700.39081 Da

IUPAC Name

2-[(2S,8S,11S,14R,17S)-8-[2-(2-aminophenyl)-2-oxoethyl]-17-[(2R)-butan-2-yl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

Traditional Name

2-[(2S,8S,11S,14R,17S)-8-[2-(2-aminophenyl)-2-oxoethyl]-17-[(2R)-butan-2-yl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O

InChI Identifier

InChI=1S/C34H52N8O8/c1-7-19(6)29-34(50)41-25(15-27(36)44)30(46)37-16-28(45)38-24(14-26(43)20-10-8-9-11-21(20)35)32(48)39-22(12-17(2)3)31(47)40-23(13-18(4)5)33(49)42-29/h8-11,17-19,22-25,29H,7,12-16,35H2,1-6H3,(H2,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)(H,41,50)(H,42,49)/t19-,22+,23-,24+,25+,29+/m1/s1

InChI Key

LZYIIJVZWQGRJH-CBHSLMNUSA-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
Streptomyces	NPAtlas	25072108
Streptomyces scopuliridis	LOTUS Database	35616633

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	0.75	ALOGPS
logP	-0.46	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	2.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.64 m³·mol⁻¹	ChemAxon
Polarizability	74.45 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

NPA018393

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118712038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Desotamide D (NP0013127)

MOL for NP0013127 (Desotamide D)

3D MOL for NP0013127 (Desotamide D)

3D SDF for NP0013127 (Desotamide D)

3D-SDF for NP0013127 (Desotamide D)

PDB for NP0013127 (Desotamide D)

3D PDB for NP0013127 (Desotamide D)

SMILES for NP0013127 (Desotamide D)

INCHI for NP0013127 (Desotamide D)

Structure for NP0013127 (Desotamide D)

3D Structure for NP0013127 (Desotamide D)