NP-MRD: Showing NP-Card for Mortiamide C (NP0016993)

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Record Information

Version

2.0

Created at

2021-01-06 01:50:04 UTC

Updated at

2021-07-15 17:24:16 UTC

NP-MRD ID

NP0016993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mortiamide C

Provided By

NPAtlas

Description

Mortiamide C is found in Mortierella sp. Based on a literature review very few articles have been published on Mortiamide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

122123  0  0  0  0            999 V2000
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   -4.0307    3.2068    1.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107243D          

122123  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0016993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H67N7O7/c1-12-23(7)31-38(52)42-27(11)35(49)45-33(25(9)14-3)41(55)48-34(26(10)15-4)40(54)44-30(22(5)6)37(51)47-32(24(8)13-2)39(53)43-29(36(50)46-31)21-28-19-17-16-18-20-28/h16-20,22-27,29-34H,12-15,21H2,1-11H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)(H,48,55)/t23-,24-,25+,26-,27-,29+,30-,31-,32-,33+,34-/m1/s1

> <INCHI_KEY>
APKNPYLTWRYLIE-UXQKBCBTSA-N

> <FORMULA>
C41H67N7O7

> <MOLECULAR_WEIGHT>
770.029

> <EXACT_MASS>
769.510197525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.38278601640081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9R,12R,15S,18R,21R)-3-benzyl-6,12,21-tris[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-18-methyl-9-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.116444153

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.026716942199421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.631510634387332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0843172899804268

> <JCHEM_POLAR_SURFACE_AREA>
203.7

> <JCHEM_REFRACTIVITY>
209.08280000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12R,15S,18R,21R)-3-benzyl-6,12,21-tris[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-9-isopropyl-18-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
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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      -4.502   3.018   3.242  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.031   3.207   1.813  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.730   2.439   1.572  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.637   2.905   2.465  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.384   2.461   0.093  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.204   3.843  -0.344  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.140   4.401  -1.020  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.594   5.456  -0.531  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.504   3.946  -2.285  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.372   4.619  -3.391  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.853   4.336  -2.450  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.934   4.441  -1.565  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.442   5.611  -1.380  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.605   3.361  -0.786  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.802   3.679   0.661  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.500   3.945   1.408  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.751   4.758   0.996  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.169   4.555   0.537  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.976   2.076  -0.975  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.546   0.810  -1.126  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.240   0.151  -2.192  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.473   0.118  -0.194  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.899   0.667  -0.273  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.809  -0.023   0.671  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.900   0.410   2.002  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.738  -0.191   2.915  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.523  -1.257   2.525  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.462  -1.703   1.244  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.614  -1.085   0.345  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.532  -1.297  -0.473  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.728  -2.339  -0.058  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.214  -3.277   0.648  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.242  -2.519  -0.362  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.215  -3.416  -1.573  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.127  -3.736  -2.090  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.007  -4.689  -1.411  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.873  -5.476  -2.723  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.656  -3.057   0.823  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.575  -2.848   1.447  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.553  -2.293   2.612  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.937  -3.181   0.961  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.247  -4.541   1.618  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.290  -5.614   1.250  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.639  -4.954   1.237  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.896  -2.250   1.536  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.672  -1.284   0.911  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.621  -0.789   1.624  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.563  -0.740  -0.451  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.225  -1.622  -1.458  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.005  -0.971  -2.867  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.691  -1.831  -1.377  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.260  -2.442  -0.157  0.00  0.00           C+0
HETATM   53  N   UNK     0      -4.096   0.613  -0.506  0.00  0.00           N+0
HETATM   54  C   UNK     0      -3.464   1.828  -0.716  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.849   2.519  -1.744  0.00  0.00           O+0
HETATM   56  H   UNK     0      -4.251   3.901   3.860  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.093   2.115   3.725  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.624   2.926   3.271  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.912   4.297   1.681  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.840   2.828   1.159  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.993   1.377   1.804  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.036   2.961   3.489  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.822   2.166   2.443  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.307   3.917   2.144  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.488   1.856  -0.035  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.016   4.491  -0.100  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.717   2.859  -2.505  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.768   4.615  -4.303  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.466   5.671  -3.053  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.334   4.114  -3.473  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.097   4.612  -3.468  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.658   3.345  -1.222  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.183   2.721   1.132  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.298   5.023   1.402  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.587   3.572   2.454  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.714   3.346   0.911  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.828   4.846   2.126  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.441   5.774   0.685  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.725   5.493   0.833  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.266   4.509  -0.570  0.00  0.00           H+0
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HETATM   82  H   UNK     0       0.903   2.141  -1.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.187   0.310   0.885  0.00  0.00           H+0
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HETATM   89  H   UNK     0       8.060  -2.536   0.897  0.00  0.00           H+0
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HETATM   92  H   UNK     0       0.780  -1.581  -0.648  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.770  -2.837  -2.373  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.086  -4.078  -3.146  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.575  -4.563  -1.503  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.742  -2.811  -2.074  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.108  -4.508  -1.324  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.592  -5.318  -0.627  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.921  -5.998  -2.791  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.691  -6.226  -2.753  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.068  -4.799  -3.595  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.329  -3.761   1.329  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.030  -3.263  -0.115  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.214  -4.431   2.732  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.099  -6.315   2.100  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.364  -5.298   0.752  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.802  -6.268   0.482  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.382  -4.485   1.897  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.757  -6.069   1.380  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.867  -4.726   0.181  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.970  -2.368   2.600  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.475  -0.747  -0.701  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.739  -2.598  -1.544  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.311  -1.772  -3.562  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.580  -0.051  -2.939  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.913  -0.839  -2.966  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.279  -0.940  -1.739  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.901  -2.565  -2.225  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.055  -3.199  -0.480  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.506  -3.000   0.393  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.853  -1.746   0.477  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.160   0.625  -0.372  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    3    6   54   65                                             
CONECT    6    5    7   66                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   67                                             
CONECT   10    9   68   69   70                                             
CONECT   11    9   12   71                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   72                                             
CONECT   15   14   16   17   73                                             
CONECT   16   15   74   75   76                                             
CONECT   17   15   18   77   78                                             
CONECT   18   17   79   80   81                                             
CONECT   19   14   20   82                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30   83                                             
CONECT   23   22   24   84   85                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   86                                                  
CONECT   26   25   27   87                                                  
CONECT   27   26   28   88                                                  
CONECT   28   27   29   89                                                  
CONECT   29   28   24   90                                                  
CONECT   30   22   31   91                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38   92                                             
CONECT   34   33   35   36   93                                             
CONECT   35   34   94   95   96                                             
CONECT   36   34   37   97   98                                             
CONECT   37   36   99  100  101                                             
CONECT   38   33   39  102                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45  103                                             
CONECT   42   41   43   44  104                                             
CONECT   43   42  105  106  107                                             
CONECT   44   42  108  109  110                                             
CONECT   45   41   46  111                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53  112                                             
CONECT   49   48   50   51  113                                             
CONECT   50   49  114  115  116                                             
CONECT   51   49   52  117  118                                             
CONECT   52   51  119  120  121                                             
CONECT   53   48   54  122                                                  
CONECT   54   53   55    5                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  246    0
END

RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
   -4.5018    3.0185    3.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    3.2068    1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.4388    1.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6374    2.9052    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    2.4610    0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2043    3.8428   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    4.4012   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    5.4562   -0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    3.9464   -2.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3721    4.6190   -3.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    4.3356   -2.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    4.4405   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    5.6111   -1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    3.3609   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8023    3.6789    0.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4998    3.9454    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    4.7576    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    4.5545    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    2.0762   -0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2401    0.1513   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    0.1175   -0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8089   -0.0225    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7382   -0.1913    2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230   -1.2566    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -1.7030    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5322   -1.2969   -0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -2.3389   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -3.2770    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.5191   -0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2147   -3.4164   -1.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1267   -3.7361   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -4.6891   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -5.4757   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -3.0569    0.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -2.8478    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -2.2926    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.1811    0.9610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2466   -4.5411    1.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900   -5.6142    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -4.9538    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -2.2496    1.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.2837    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -0.7893    1.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.7401   -0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2248   -1.6223   -1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0052   -0.9714   -2.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.8306   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600   -2.4420   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8492    2.5186   -1.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0357    2.9606    3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8056    0.1380    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -1.7742    3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4754   -0.7470   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.5975   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -1.7718   -3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -0.0508   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2791   -0.9401   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5056   -3.0002    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531   -1.7462    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    0.6247   -0.3716 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

Not Available

Chemical Formula

C₄₁H₆₇N₇O₇

Average Mass

770.0290 Da

Monoisotopic Mass

769.51020 Da

IUPAC Name

(3S,6R,9R,12R,15S,18R,21R)-3-benzyl-6,12,21-tris[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-18-methyl-9-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3S,6R,9R,12R,15S,18R,21R)-3-benzyl-6,12,21-tris[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-9-isopropyl-18-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC1=O)[C@@H](C)CC)[C@H](C)CC)C(C)C)[C@H](C)CC

InChI Identifier

InChI=1S/C41H67N7O7/c1-12-23(7)31-38(52)42-27(11)35(49)45-33(25(9)14-3)41(55)48-34(26(10)15-4)40(54)44-30(22(5)6)37(51)47-32(24(8)13-2)39(53)43-29(36(50)46-31)21-28-19-17-16-18-20-28/h16-20,22-27,29-34H,12-15,21H2,1-11H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)(H,48,55)/t23-,24-,25+,26-,27-,29+,30-,31-,32-,33+,34-/m1/s1

InChI Key

APKNPYLTWRYLIE-UXQKBCBTSA-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
Mortierella sp.	NPAtlas	28921982

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	3.51	ALOGPS
logP	4.12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	209.08 m³·mol⁻¹	ChemAxon
Polarizability	85.38 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

NPA022466

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mortiamide C (NP0016993)

MOL for NP0016993 (Mortiamide C)

3D MOL for NP0016993 (Mortiamide C)

3D SDF for NP0016993 (Mortiamide C)

3D-SDF for NP0016993 (Mortiamide C)

PDB for NP0016993 (Mortiamide C)

3D PDB for NP0016993 (Mortiamide C)

SMILES for NP0016993 (Mortiamide C)

INCHI for NP0016993 (Mortiamide C)

Structure for NP0016993 (Mortiamide C)

3D Structure for NP0016993 (Mortiamide C)