NP-MRD: Showing NP-Card for UCF-116-A (NP0003445)

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Record Information

Version

2.0

Created at

2020-12-09 00:41:49 UTC

Updated at

2021-07-15 16:46:25 UTC

NP-MRD ID

NP0003445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

UCF-116-A

Provided By

NPAtlas

Description

UCF-116A belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. UCF-116-A is found in Streptomyces sp. Based on a literature review very few articles have been published on UCF-116A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 95 98  0  0  0  0            999 V2000
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   -3.1740    3.7139   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    3.1271   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.7156   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    0.7427   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117093D          

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 32 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 37 91  1  0  0  0  0
 40 92  1  0  0  0  0
 42 93  1  0  0  0  0
 45 94  1  0  0  0  0
 45 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)C3(N([H])C(=O)C4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@]1([H])C([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13,17,21-22,25-26,29,31,33,42H,7-9,12,14-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4-,11-6-,17-10-,24-13-/t25-,29-,31-,33-/m0/s1

> <INCHI_KEY>
XIINXLCERXPPLH-TYTFVDOPSA-N

> <FORMULA>
C37H48N2O8

> <MOLECULAR_WEIGHT>
648.797

> <EXACT_MASS>
648.341066514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.77055269620982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl 1-cyclohexaneamidocyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.394828475666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.93681297188505

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.30418404107522

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8394751889219659

> <JCHEM_POLAR_SURFACE_AREA>
148.1

> <JCHEM_REFRACTIVITY>
183.91940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl 1-cyclohexaneamidocyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
   -6.0082    4.3808   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    4.4584   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    3.2659   -0.8775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1740    3.7139   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    3.1271   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.7156   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    0.7427   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5719    1.1850    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.5953   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.5895    0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24 19  1  0
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  1 50  1  0
  3 51  1  6
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
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 37 91  1  0
 40 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  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      -6.008   4.381  -2.226  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.365   4.458  -1.014  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.552   3.266  -0.878  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.174   3.714  -0.858  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.251   3.127  -1.581  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.202   1.716  -1.917  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.329   0.743  -1.025  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.817   0.833   0.325  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.572   1.185   0.542  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.577   0.595  -0.199  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.025  -0.590   0.620  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.428  -0.434   0.891  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.923  -0.278   2.151  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.097  -0.266   3.102  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.372  -0.129   2.381  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.197  -0.189   1.209  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.104   0.711   0.144  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.259   1.636   0.181  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.009   0.563  -1.022  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748   1.654  -1.998  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.928   2.583  -2.210  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.521   3.037  -0.898  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.872   1.887  -0.005  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.458   0.562  -0.610  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.947  -0.716   3.624  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.760   0.744   3.525  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.737  -1.930   0.076  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.171  -2.025  -1.098  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.125  -2.860   1.145  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.558  -2.176   2.118  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.594  -3.980   0.531  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.173  -5.128  -0.074  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.916  -4.069   0.460  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.743  -3.259   1.384  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.242  -3.553   1.199  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.915  -2.561   0.305  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.943  -3.055  -0.969  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.521  -2.342  -2.085  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.536  -2.818  -3.251  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.080  -1.048  -1.764  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.086  -0.491  -0.518  0.00  0.00           C+0
HETATM   42  N   UNK     0      -6.723   0.786  -0.597  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.476   2.061  -0.040  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.449   2.817   0.197  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.094   2.568   0.290  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.489  -1.251   0.579  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.467  -0.752   1.821  0.00  0.00           O+0
HETATM   48  H   UNK     0      -6.651   3.498  -2.325  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.627   5.306  -2.356  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.323   4.373  -3.101  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.699   2.641  -1.757  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.946   4.574  -0.202  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.459   3.766  -1.958  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.046   1.368  -2.955  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.875  -0.136  -1.390  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.484   0.593   1.180  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.348   1.927   1.303  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.377   1.393  -0.220  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.356   0.391  -1.243  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.552  -0.557   1.651  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.904  -0.967   1.176  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.818  -0.418  -1.506  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.859   2.231  -1.682  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.484   1.218  -2.988  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.565   3.486  -2.743  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.676   2.109  -2.845  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.870   3.785  -0.390  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.466   3.580  -1.157  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.943   1.898   0.265  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.315   1.998   0.963  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.635  -0.271   0.074  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.069   0.403  -1.518  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.219  -1.319   4.244  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.957  -1.165   3.623  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.945   1.158   4.149  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.621   1.428   3.456  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.722  -2.373  -0.265  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.128  -1.461  -1.992  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.235  -1.911  -0.807  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.114  -3.107  -1.435  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.029  -3.306   1.660  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.080  -2.117   2.983  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.231  -4.797  -0.283  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.258  -5.953   0.662  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.334  -5.530  -0.962  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.419  -4.716  -0.248  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.506  -3.460   2.426  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.660  -2.172   1.105  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.712  -3.829   2.144  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.197  -4.581   0.703  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.506  -4.048  -1.196  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.524  -0.530  -2.638  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.617   0.876  -1.242  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.490   1.726   0.589  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.134   3.269   1.151  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   45   51                                             
CONECT    4    3    5   52                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   57                                                  
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   27   60                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25   26                                             
CONECT   16   15   17   61                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   22   65   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   19   71   72                                             
CONECT   25   15   26   73   74                                             
CONECT   26   25   15   75   76                                             
CONECT   27   11   28   29   77                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   31   81                                             
CONECT   30   29   82                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31   83   84   85                                             
CONECT   33   31   34   86                                                  
CONECT   34   33   35   87   88                                             
CONECT   35   34   36   89   90                                             
CONECT   36   35   37   46                                                  
CONECT   37   36   38   91                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   92                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   93                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   94   95                                             
CONECT   46   41   47   36                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   16                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  196    0
END

RDKit          3D

95 98  0  0  0  0  0  0  0  0999 V2000
   -6.0082    4.3808   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    4.4584   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    3.2659   -0.8775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1740    3.7139   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    3.1271   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.7156   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    0.7427   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.8326    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    1.1850    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.5953   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.5895    0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4278   -0.4344    0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.2776    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.2658    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.1292    2.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1974   -0.1892    1.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    0.7107    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    1.6355    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.5626   -1.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7477    1.6544   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    2.5828   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206    3.0368   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717    1.8869   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    0.5618   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468   -0.7161    3.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    0.7440    3.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.9302    0.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1713   -2.0246   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.8598    1.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5576   -2.1763    2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -3.9796    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -5.1283   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -4.0693    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.2586    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -3.5527    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -2.5608    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.0546   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -2.3423   -2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -2.8180   -3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798   -1.0481   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -0.4905   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233    0.7861   -0.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    2.0613   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491    2.8175    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    2.5684    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -1.2507    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -0.7519    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    3.4980   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    5.3064   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9464    4.5743   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    3.7661   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    1.3678   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3775    1.3926   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.3914   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.5573    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -0.9674    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.4179   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    2.2306   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    1.2175   -2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6762    2.1088   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    3.7846   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.5801   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434    1.8979    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    1.9976    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -0.2707    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694    0.4025   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9573   -1.1647    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1276   -1.4611   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -1.9109   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4188   -4.7160   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7122   -3.8287    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5061   -4.0477   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4902    1.7255    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    3.2690    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 13  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  1  0
 27 29  1  0
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 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 38 40  1  0
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 26 15  1  0
 46 36  1  0
 24 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
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 33 86  1  0
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 35 89  1  0
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 40 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[1-({[(5R,6Z,8Z,13S,14R,15R,16Z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}carbonyl)cyclopropyl]cyclohexanecarboximidate	Generator

Chemical Formula

C₃₇H₄₈N₂O₈

Average Mass

648.7970 Da

Monoisotopic Mass

648.34107 Da

IUPAC Name

(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl 1-cyclohexaneamidocyclopropane-1-carboxylate

Traditional Name

(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl 1-cyclohexaneamidocyclopropane-1-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)NC2=CC(=O)C=C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C/C=C\C=C/1)OC(=O)C1(CC1)NC(=O)C1CCCCC1)C2=O

InChI Identifier

InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13,17,21-22,25-26,29,31,33,42H,7-9,12,14-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4-,11-6-,17-10-,24-13-/t25-,29-,31-,33-/m0/s1

InChI Key

XIINXLCERXPPLH-TYTFVDOPSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	10994815

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Cyclopropanecarboxylic acid or derivatives
Vinylogous amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.45	ALOGPS
logP	4.39	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.92 m³·mol⁻¹	ChemAxon
Polarizability	69.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000118

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101073377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for UCF-116-A (NP0003445)

MOL for NP0003445 (UCF-116-A)

3D MOL for NP0003445 (UCF-116-A)

3D SDF for NP0003445 (UCF-116-A)

3D-SDF for NP0003445 (UCF-116-A)

PDB for NP0003445 (UCF-116-A)

3D PDB for NP0003445 (UCF-116-A)

SMILES for NP0003445 (UCF-116-A)

INCHI for NP0003445 (UCF-116-A)

Structure for NP0003445 (UCF-116-A)

3D Structure for NP0003445 (UCF-116-A)