NP-MRD: Showing NP-Card for njaoamine A (NP0025095)

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Record Information

Version

2.0

Created at

2021-06-19 17:18:09 UTC

Updated at

2021-06-29 23:49:49 UTC

NP-MRD ID

NP0025095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

njaoamine A

Provided By

JEOL Database JEOL Logo

Description

njaoamine A is found in Reniera sp. njaoamine A was first documented in 2007 (Reyes, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119183D          

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M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119183D          

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M  END
> <DATABASE_ID>
NP0025095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C(C3=C(N=C12)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])[C@@]2([H])C([H])=C4C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[N@@]5C([H])([H])C([H])([H])[C@@]2([H])[C@](C5([H])[H])(C([H])([H])C([H])([H])\C([H])=C3\[H])[C@]14[H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N4O2/c1-28-25-43-23-19-34-30-24-29(12-5-3-2-4-6-16-36(28)45)39-40(34,27-43)20-9-7-13-32-31(18-21-41)33-14-11-17-37(46)38(33)42-35(32)15-8-10-22-44(39)26-30/h2-3,7,11,13-14,17,24,28,30,34,36,39,45-46H,4-6,8-10,12,15-16,18-23,25-27,41H2,1H3/b3-2-,13-7-/t28-,30-,34-,36+,39-,40-/m1/s1

> <INCHI_KEY>
MUJVOQFUSSHKPN-QPMMDBPESA-N

> <FORMULA>
C40H56N4O2

> <MOLECULAR_WEIGHT>
624.914

> <EXACT_MASS>
624.440327059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10755542740367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,12Z,18S,35Z,39R)-33-(2-aminoethyl)-7-methyl-5,20,26-triazaheptacyclo[18.18.1.1^{1,5}.0^{2,18}.0^{16,39}.0^{25,34}.0^{27,32}]tetraconta-12,16,25(34),26,28,30,32,35-octaene-8,28-diol

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.695042983403185

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
14.919346346731434

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.187107035763397

> <JCHEM_PKA_STRONGEST_BASIC>
10.540006313969341

> <JCHEM_POLAR_SURFACE_AREA>
85.85

> <JCHEM_REFRACTIVITY>
192.64339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,12Z,18S,35Z,39R)-33-(2-aminoethyl)-7-methyl-5,20,26-triazaheptacyclo[18.18.1.1^{1,5}.0^{2,18}.0^{16,39}.0^{25,34}.0^{27,32}]tetraconta-12,16,25(34),26,28,30,32,35-octaene-8,28-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.890  -1.028  -0.771  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.937   0.071  -0.281  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.648   1.071  -1.439  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.362   0.835  -2.146  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.297   1.640  -3.385  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.260   2.770  -3.367  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.153   2.222  -3.111  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.178   3.340  -2.768  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.933   3.877  -1.368  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.075   2.944  -0.407  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.017   3.193   1.080  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.272   2.628   1.679  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.385   2.668   3.176  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.494   2.957   3.881  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.829   3.432   3.362  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.827   2.332   2.954  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.442   1.673   1.626  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.503   0.764   0.988  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.658   1.520   0.640  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.333   1.532  -0.954  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.598   1.545  -1.746  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.839   1.448  -0.973  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.377   0.004  -0.933  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.519  -0.931  -0.091  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.914  -2.401  -0.199  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.870  -3.238   0.512  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.072  -3.356   1.849  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.153  -4.001   2.587  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.396  -4.106   3.955  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.543  -3.550   4.474  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.534  -4.751   4.831  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.378  -5.321   4.325  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.103  -5.231   2.956  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.978  -4.567   2.054  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.767  -4.433   0.647  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.475  -5.022  -0.013  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.259  -6.415  -0.625  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.079  -7.462   0.380  0.00  0.00           N+0
HETATM   39  C   UNK     0      -1.739  -3.760  -0.137  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.589  -3.653  -1.599  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.904  -2.718  -2.279  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.176  -1.513  -1.738  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.450  -0.279  -2.620  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.168   1.126  -1.973  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.213   1.118  -1.259  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.587   2.680  -2.707  0.00  0.00           C+0
HETATM   47  H   UNK     0       5.062  -1.770   0.016  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.465  -1.551  -1.635  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.862  -0.618  -1.065  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.021  -0.448   0.021  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.681   2.112  -1.099  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.465   0.981  -2.167  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.051   0.955  -4.206  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.273   2.067  -3.648  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.545   3.515  -2.614  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.274   3.292  -4.332  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.485   1.763  -4.053  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.163   4.147  -3.507  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.752   4.927  -1.179  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.073   4.269   1.287  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.895   2.739   1.555  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.109   3.158   1.220  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.348   1.571   1.403  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.497   2.344   3.727  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.432   2.874   4.966  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.686   4.138   2.536  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.289   4.024   4.165  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.906   1.572   3.741  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.814   2.798   2.858  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.538   1.076   1.784  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.207   2.480   0.926  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.806  -0.003   1.712  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.126   1.740   1.464  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.360   0.815  -0.131  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.629   2.044  -1.447  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.726   1.848   0.041  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.394   0.018  -0.523  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.458  -0.380  -1.957  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.488  -0.849  -0.418  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.541  -0.607   0.957  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.026  -2.712  -1.243  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.891  -2.560   0.274  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.985  -3.164   3.688  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.769  -4.808   5.889  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.312  -5.839   4.986  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.809  -5.707   2.602  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.321  -5.041   0.683  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.826  -4.344  -0.800  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.139  -6.672  -1.225  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.603  -6.417  -1.300  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.764  -7.266   0.922  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.094  -8.351  -0.089  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.077  -4.453  -2.153  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.864  -2.828  -3.363  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.446  -1.325  -0.697  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.898  -1.732  -1.753  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.483  -0.313  -2.989  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.166  -0.390  -3.523  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.386   2.089  -0.783  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.178   0.387  -0.447  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.871   2.301  -3.696  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.320   3.451  -2.433  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3   18    1   50                                             
CONECT    3    4    2   51   52                                             
CONECT    4    5   45    3                                                  
CONECT    5    6    4   53   54                                             
CONECT    6    7    5   55   56                                             
CONECT    7    6    8   44   57                                             
CONECT    8    9    7   46   58                                             
CONECT    9   10    8   59                                                  
CONECT   10   11    9   20                                                  
CONECT   11   10   12   60   61                                             
CONECT   12   13   11   62   63                                             
CONECT   13   14   12   64                                                  
CONECT   14   15   13   65                                                  
CONECT   15   16   14   66   67                                             
CONECT   16   17   15   68   69                                             
CONECT   17   18   16   70   71                                             
CONECT   18    2   17   19   72                                             
CONECT   19   18   73                                                       
CONECT   20   21   44   10   74                                             
CONECT   21   46   20   22                                                  
CONECT   22   21   23   75   76                                             
CONECT   23   24   22   77   78                                             
CONECT   24   25   23   79   80                                             
CONECT   25   26   24   81   82                                             
CONECT   26   27   39   25                                                  
CONECT   27   28   26                                                       
CONECT   28   34   27   29                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   83                                                       
CONECT   31   32   29   84                                                  
CONECT   32   33   31   85                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   28   35                                                  
CONECT   35   39   34   36                                                  
CONECT   36   35   37   87   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   91   92                                                  
CONECT   39   40   26   35                                                  
CONECT   40   39   41   93                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   43   95   96                                             
CONECT   43   42   44   97   98                                             
CONECT   44   45   43    7   20                                             
CONECT   45   44    4   99  100                                             
CONECT   46   21    8  101  102                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  216    0
END

RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
    4.8899   -1.0282   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    0.0706   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.0714   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.8353   -2.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.6404   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    2.7702   -3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527    2.2223   -3.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    3.3402   -2.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    3.8769   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    2.9443   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    3.1933    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6276    1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    2.6675    3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    2.9573    3.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    3.4322    3.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    2.3315    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.6727    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.7635    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.5202    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.5324   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5447   -1.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    1.4477   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771    0.0042   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -0.9305   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.4015   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -3.2380    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -3.3559    1.8489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -4.0013    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -4.1062    3.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -3.5500    4.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -4.7509    4.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -5.3212    4.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -5.2313    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -4.5667    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -4.4329    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -5.0223   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -6.4149   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -7.4621    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -3.7596   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -3.6527   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -2.7181   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -1.5130   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -0.2794   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    1.1257   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.1184   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    2.6795   -2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -1.7701    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -1.5512   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.6178   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.4478    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.1125   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    0.9806   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.9551   -4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    2.0669   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    3.5152   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    3.2922   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.7629   -4.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    4.1474   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    4.9269   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8978   -1.7322   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -0.3129   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.3896   -3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.0886   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.3866   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    2.3008   -3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    3.4507   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆N₄O₂

Average Mass

624.9140 Da

Monoisotopic Mass

624.44033 Da

IUPAC Name

(1S,2R,5S,7R,8S,12Z,18S,35Z,39R)-33-(2-aminoethyl)-7-methyl-5,20,26-triazaheptacyclo[18.18.1.1^{1,5}.0^{2,18}.0^{16,39}.0^{25,34}.0^{27,32}]tetraconta-12,16,25(34),26,28,30,32,35-octaene-8,28-diol

Traditional Name

(1S,2R,5S,7R,8S,12Z,18S,35Z,39R)-33-(2-aminoethyl)-7-methyl-5,20,26-triazaheptacyclo[18.18.1.1^{1,5}.0^{2,18}.0^{16,39}.0^{25,34}.0^{27,32}]tetraconta-12,16,25(34),26,28,30,32,35-octaene-8,28-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C(C3=C(N=C12)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])[C@@]2([H])C([H])=C4C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[N@@]5C([H])([H])C([H])([H])[C@@]2([H])[C@](C5([H])[H])(C([H])([H])C([H])([H])\C([H])=C3\[H])[C@]14[H])C([H])([H])C([H])([H])N([H])[H]

InChI Identifier

InChI=1S/C40H56N4O2/c1-28-25-43-23-19-34-30-24-29(12-5-3-2-4-6-16-36(28)45)39-40(34,27-43)20-9-7-13-32-31(18-21-41)33-14-11-17-37(46)38(33)42-35(32)15-8-10-22-44(39)26-30/h2-3,7,11,13-14,17,24,28,30,34,36,39,45-46H,4-6,8-10,12,15-16,18-23,25-27,41H2,1H3/b3-2-,13-7-/t28-,30-,34-,36+,39-,40-/m1/s1

InChI Key

MUJVOQFUSSHKPN-QPMMDBPESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Reniera sp.	JEOL database	Reyes, F., et al, Tetrahedron 63, 2432 (2007)

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	5.9	ALOGPS
logP	4.7	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	192.64 m³·mol⁻¹	ChemAxon
Polarizability	73.11 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Reyes, F., et al. (2007). Reyes, F., et al, Tetrahedron 63, 2432 (2007). Tetrahedron.

Showing NP-Card for njaoamine A (NP0025095)

MOL for NP0025095 (njaoamine A)

3D MOL for NP0025095 (njaoamine A)

3D SDF for NP0025095 (njaoamine A)

3D-SDF for NP0025095 (njaoamine A)

PDB for NP0025095 (njaoamine A)

3D PDB for NP0025095 (njaoamine A)

SMILES for NP0025095 (njaoamine A)

INCHI for NP0025095 (njaoamine A)

Structure for NP0025095 (njaoamine A)

3D Structure for NP0025095 (njaoamine A)