NP-MRD: Showing NP-Card for Verticilide B1 (NP0010696)

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Record Information

Version

2.0

Created at

2021-01-05 20:07:40 UTC

Updated at

2021-07-15 17:06:49 UTC

NP-MRD ID

NP0010696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verticilide B1

Provided By

NPAtlas

Description

Verticilide B1 is found in Verticillium sp. FKI-2679. Based on a literature review very few articles have been published on 3,4,9,10,15,16-hexamethyl-6,12,18-tripentyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

102102  0  0  0  0            999 V2000
   -4.7986   -5.9902    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -4.9378    1.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8533   -5.6820    0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4530   -4.7612   -0.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4445   -3.7850   -0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0047   -2.8621   -1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121333D          

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M  END
> <DATABASE_ID>
NP0010696

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3/t22-,23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
IAASOIULJHHJRF-UHFFFAOYSA-N

> <FORMULA>
C33H57N3O9

> <MOLECULAR_WEIGHT>
639.831

> <EXACT_MASS>
639.409480427

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.01512185652172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-3,4,9,10,15,16-hexamethyl-6,12,18-tripentyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.208081194999999

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.5708882889702

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.093236859180028

> <JCHEM_PKA_STRONGEST_BASIC>
-5.855190670997896

> <JCHEM_POLAR_SURFACE_AREA>
139.83

> <JCHEM_REFRACTIVITY>
167.60610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-3,4,9,10,15,16-hexamethyl-6,12,18-tripentyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 43101  1  0
 43102  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.799  -5.990   2.761  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.452  -4.938   1.706  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.853  -5.682   0.552  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.453  -4.761  -0.607  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.445  -3.785  -0.106  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.005  -2.862  -1.239  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.064  -1.930  -0.834  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.193  -2.033  -0.370  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.502  -1.637   0.790  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.301  -2.611  -1.175  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.995  -3.947  -1.761  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.534  -2.674  -0.393  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.102  -3.975  -0.130  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -1.536   0.134  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.648  -1.553   1.310  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.392  -0.252  -0.638  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.354   0.677   0.090  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.707   0.084   0.256  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.594   1.071   0.988  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.966   0.404   1.125  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.751  -0.871   1.920  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.180   0.414  -0.780  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.533   1.082  -1.731  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.734   0.614  -2.628  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.696   2.573  -1.844  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.940   2.917  -2.563  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.627   3.192  -0.526  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.623   4.172  -0.143  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.606   2.870   0.408  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.920   2.816   1.626  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.814   2.596  -0.016  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.681   3.817   0.213  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.725   4.245   1.644  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.586   5.468   1.833  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.015   5.221   1.402  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.867   6.460   1.605  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.384   1.510   0.636  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.438   0.741   0.228  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.252   0.350   1.135  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.740   0.313  -1.146  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.456   1.411  -1.936  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.605  -0.841  -1.222  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.988  -0.671  -0.806  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.220  -2.128  -1.681  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.949  -2.739  -2.543  0.00  0.00           O+0
HETATM   46  H   UNK     0      -5.523  -6.708   2.363  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.211  -5.431   3.639  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.876  -6.491   3.099  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.684  -4.279   2.162  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.354  -4.395   1.402  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.514  -6.482   0.169  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.909  -6.181   0.862  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.062  -5.429  -1.400  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.421  -4.274  -0.899  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.943  -3.135   0.674  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.581  -4.294   0.328  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.667  -3.533  -2.050  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.561  -1.937  -2.039  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.976  -4.466  -1.924  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.304  -4.556  -1.155  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.590  -3.805  -2.784  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.727  -3.956   0.812  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.346  -4.761   0.055  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.760  -4.328  -0.945  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.927  -0.486  -1.594  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.437   1.585  -0.520  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.863   0.903   1.084  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.706  -0.871   0.757  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.101  -0.099  -0.782  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.160   1.272   1.986  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.701   2.022   0.430  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.616   1.108   1.661  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.360   0.183   0.114  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.825  -0.788   2.544  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.606  -1.117   2.571  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.563  -1.704   1.186  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.843   3.032  -2.411  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.769   3.574  -3.439  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.739   3.370  -1.970  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.381   1.975  -2.993  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.354   4.778   0.729  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.720   4.857  -1.026  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.619   3.758   0.028  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.809   2.435  -1.120  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.700   3.517  -0.107  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.372   4.648  -0.452  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.673   4.557   1.913  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.076   3.484   2.337  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.208   6.318   1.205  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.563   5.807   2.894  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.453   4.427   2.056  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.103   4.872   0.375  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.804   7.112   0.693  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.536   6.993   2.515  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.913   6.119   1.719  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.774   0.127  -1.658  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.120   2.001  -1.303  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.111   0.944  -2.726  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.715   2.008  -2.502  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.292   0.395  -0.801  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.689  -1.209  -1.505  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.198  -1.062   0.199  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   44   57                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   58                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   13   14                                                  
CONECT   13   12   62   63   64                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22   65                                             
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   70   71                                             
CONECT   20   19   21   72   73                                             
CONECT   21   20   74   75   76                                             
CONECT   22   16   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   77                                             
CONECT   26   25   78   79   80                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   81   82   83                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37   84                                             
CONECT   32   31   33   85   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   91   92                                             
CONECT   36   35   93   94   95                                             
CONECT   37   31   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   96                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40   43   44                                                  
CONECT   43   42  100  101  102                                             
CONECT   44   42   45    6                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  204    0
END

RDKit          3D

102102  0  0  0  0  0  0  0  0999 V2000
   -4.7986   -5.9902    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -4.9378    1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -5.6820    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -4.7612   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -3.7850   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -2.8621   -1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0638   -1.9295   -0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -2.0328   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.6372    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.6110   -1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9951   -3.9472   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -2.6740   -0.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -3.9755   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.5357    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.5534    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.2520   -0.6383 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3539    0.6769    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    0.0836    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937    1.0712    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    0.4037    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -0.8712    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.4142   -0.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    1.0816   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    0.6139   -2.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.5728   -1.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9397    2.9167   -2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    3.1917   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    4.1721   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    2.8696    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    2.8158    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    2.5965   -0.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6807    3.8165    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    4.2450    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    5.4679    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    5.2208    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    6.4596    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.5101    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.7413    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    0.3502    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.3134   -1.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4559    1.4110   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -0.8414   -1.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884   -0.6707   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -2.1282   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -2.7388   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -6.7085    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -5.4314    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -6.4912    3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -4.2792    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -4.3949    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -6.4819    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -6.1813    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -5.4292   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -4.2739   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -3.1352    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -4.2937    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -3.5334   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.9373   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -4.4658   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -4.5563   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -3.8045   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -3.9556    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -4.7611    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -4.3278   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -0.4857   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    1.5845   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.9027    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6195    3.7583    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6731    4.5572    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    3.4843    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080    6.3182    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    5.8072    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531    4.4267    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1978   -1.0620    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₇N₃O₉

Average Mass

639.8310 Da

Monoisotopic Mass

639.40948 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S)-3,4,9,10,15,16-hexamethyl-6,12,18-tripentyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9S,12S,15S,18S)-3,4,9,10,15,16-hexamethyl-6,12,18-tripentyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCCCCC1OC(=O)C(C)N(C)C(=O)C(CCCCC)OC(=O)C(C)N(C)C(=O)C(CCCCC)OC(=O)C(C)N(C)C1=O

InChI Identifier

InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3

InChI Key

IAASOIULJHHJRF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Verticillium sp. FKI-2679	NPAtlas	22415459

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	4.59	ALOGPS
logP	5.21	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.61 m³·mol⁻¹	ChemAxon
Polarizability	71.02 Å³	ChemAxon
Number of Rings	1	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

NPA009597

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72501261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Verticilide B1 (NP0010696)

MOL for NP0010696 (Verticilide B1)

3D MOL for NP0010696 (Verticilide B1)

3D SDF for NP0010696 (Verticilide B1)

3D-SDF for NP0010696 (Verticilide B1)

PDB for NP0010696 (Verticilide B1)

3D PDB for NP0010696 (Verticilide B1)

SMILES for NP0010696 (Verticilide B1)

INCHI for NP0010696 (Verticilide B1)

Structure for NP0010696 (Verticilide B1)

3D Structure for NP0010696 (Verticilide B1)