NP-MRD: Showing NP-Card for Kutzneride 5 (NP0006711)

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Record Information

Version

2.0

Created at

2020-12-09 03:39:33 UTC

Updated at

2021-07-15 16:55:35 UTC

NP-MRD ID

NP0006711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kutzneride 5

Provided By

NPAtlas

Description

Kutzneride 5 is found in Kutzneria sp. 744 and Picea abies. Based on a literature review very few articles have been published on kutzneride 5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

104109  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119063D          

104109  0  0  0  0            999 V2000
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    1.4802    1.0590    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    3.8717    3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    3.5436   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1 58  1  0  0  0  0
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  1 60  1  0  0  0  0
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 55104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)[C@]1([H])N([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3[C@]1(O[H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H47Cl2N7O12/c1-15(2)26-32(53)45-19(6-5-11-39-45)29(50)40-18(14-56-4)28(49)41-25(21(46)12-22(47)48)31(52)44-20(30(51)43-27(33(54)57-26)35(3)9-10-35)13-36(55)16-7-8-17(37)23(38)24(16)42-34(36)44/h7-8,15,18-21,25-27,34,39,42,46,55H,5-6,9-14H2,1-4H3,(H,40,50)(H,41,49)(H,43,51)(H,47,48)/t18-,19-,20-,21+,25+,26-,27-,34-,36+/m0/s1

> <INCHI_KEY>
NIODADNQNLLDEA-MPWFALQJSA-N

> <FORMULA>
C36H47Cl2N7O12

> <MOLECULAR_WEIGHT>
840.71

> <EXACT_MASS>
839.2659754

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.05954472013687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-2.085181280907422

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.96885427991042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2708096381757397

> <JCHEM_PKA_STRONGEST_BASIC>
4.301462549776883

> <JCHEM_POLAR_SURFACE_AREA>
265.27

> <JCHEM_REFRACTIVITY>
208.39970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-26,27-dichloro-31-hydroxy-7-isopropyl-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -2.0486    7.1319   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7558    3.7353   -1.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9540    2.8409   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    3.3113    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3728    2.4906    1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5895    3.1082    0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1475    1.5192    4.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5632    3.3487   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    3.3555   -3.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 48 55  1  0
 55 56  1  0
 56 57  2  0
 56  4  1  0
 13  8  1  0
 27 24  1  0
 45 31  1  0
 44 33  1  0
 42 35  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  6
  5 64  1  0
  8 65  1  6
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 16 73  1  6
 17 74  1  6
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 19 80  1  0
 23 81  1  1
 25 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 31 90  1  6
 32 91  1  0
 32 92  1  0
 34 93  1  0
 36 94  1  0
 37 95  1  0
 43 96  1  0
 44 97  1  1
 48 98  1  1
 49 99  1  1
 50100  1  0
 51101  1  0
 51102  1  0
 54103  1  0
 55104  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      -2.049   7.132  -1.084  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.015   5.753  -0.953  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.810   5.268  -1.391  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.756   3.735  -1.254  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.934   3.445   0.128  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.674   2.388   0.679  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.345   1.932   1.801  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.832   1.800  -0.029  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.954   2.841  -0.166  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.201   3.311   1.260  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.771   2.132   2.019  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.731   1.095   2.130  0.00  0.00           N+0
HETATM   13  N   UNK     0      -3.434   0.745   0.780  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.723  -0.541   0.276  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.477  -1.258   1.023  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.230  -1.084  -1.007  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.196  -2.098  -1.595  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.452  -3.281  -0.734  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.534  -1.370  -1.776  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.901  -1.479  -1.018  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.236  -2.446  -0.337  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.764  -3.498  -0.914  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.964  -2.434   1.132  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.928  -3.837   1.714  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.059  -4.841   1.195  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.183  -3.952   3.207  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.259  -4.396   2.251  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.172  -1.657   1.525  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.469  -1.652   0.984  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.458  -1.955   1.751  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.870  -1.331  -0.408  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.486  -2.494  -1.143  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.883  -2.569  -0.598  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.024  -3.555   0.376  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.888  -2.826  -1.653  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.117  -3.951  -2.419  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.120  -3.972  -3.355  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.904  -2.856  -3.529  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       8.176  -2.891  -4.720  0.00  0.00          Cl+0
HETATM   40  C   UNK     0       6.699  -1.734  -2.785  0.00  0.00           C+0
HETATM   41 Cl   UNK     0       7.691  -0.322  -3.006  0.00  0.00          Cl+0
HETATM   42  C   UNK     0       5.697  -1.709  -1.849  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.259  -0.704  -0.949  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.183  -1.191  -0.130  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.002  -0.398  -0.419  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.908   0.982  -0.667  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.786   1.512  -1.396  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.842   1.874  -0.131  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.373   2.491   1.164  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.590   3.108   0.970  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.465   1.466   2.274  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.986   2.171   3.470  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.147   1.519   4.530  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.305   3.517   3.473  0.00  0.00           O+0
HETATM   55  N   UNK     0       1.708   2.977  -1.060  0.00  0.00           N+0
HETATM   56  C   UNK     0       0.563   3.349  -1.781  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.676   3.356  -3.059  0.00  0.00           O+0
HETATM   58  H   UNK     0      -1.904   7.340  -2.183  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.031   7.558  -0.833  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.252   7.627  -0.497  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.565   5.537  -2.430  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.016   5.647  -0.701  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.519   3.268  -1.912  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.464   4.094   0.818  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.475   1.420  -0.979  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.856   2.234  -0.446  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.731   3.630  -0.872  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.903   4.149   1.306  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.217   3.536   1.724  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.607   1.730   1.377  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.135   2.440   3.009  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.198   0.274   2.571  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.288  -0.230  -1.754  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.823  -2.377  -2.584  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.321  -3.146  -0.059  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.554  -3.679  -0.228  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.771  -4.119  -1.422  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.080  -1.391  -0.804  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.332  -0.289  -1.971  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.119  -1.784  -2.604  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.892  -1.966   1.565  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.277  -5.612   1.962  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.397  -5.423   0.348  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.027  -4.402   0.926  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.619  -4.710   3.791  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.433  -3.051   3.784  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.383  -5.500   2.213  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.154  -3.757   2.136  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.034  -0.987   2.350  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.038  -0.954  -1.031  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.578  -2.164  -2.207  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.944  -3.435  -1.063  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.502  -4.332   0.075  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.488  -4.817  -2.266  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.264  -4.880  -3.936  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.681   0.245  -0.911  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.479  -1.142   0.941  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.918   1.315   0.042  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.651   3.257   1.498  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.562   4.086   1.141  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.200   0.669   2.041  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.480   1.059   2.529  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.152   3.872   3.934  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.610   3.544  -1.187  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   56   63                                             
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   73                                             
CONECT   17   16   18   19   74                                             
CONECT   18   17   75   76   77                                             
CONECT   19   17   78   79   80                                             
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28   81                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   82   83   84                                             
CONECT   26   24   27   85   86                                             
CONECT   27   26   24   87   88                                             
CONECT   28   23   29   89                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   45   90                                             
CONECT   32   31   33   91   92                                             
CONECT   33   32   34   35   44                                             
CONECT   34   33   93                                                       
CONECT   35   33   36   42                                                  
CONECT   36   35   37   94                                                  
CONECT   37   36   38   95                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   35                                                  
CONECT   43   42   44   96                                                  
CONECT   44   43   45   33   97                                             
CONECT   45   44   46   31                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   55   98                                             
CONECT   49   48   50   51   99                                             
CONECT   50   49  100                                                       
CONECT   51   49   52  101  102                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  103                                                       
CONECT   55   48   56  104                                                  
CONECT   56   55   57    4                                                  
CONECT   57   56                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   23                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   34                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   51                                                            
CONECT  102   51                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -2.0486    7.1319   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    5.7535   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    5.2677   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.7353   -1.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9340    3.4448    0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    2.3883    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.9316    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    1.7995   -0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9540    2.8409   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    3.3113    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.1322    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    1.0947    2.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    0.7454    0.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.5412    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -1.2577    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.0842   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1961   -2.0977   -1.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4518   -3.2807   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -1.3700   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.4788   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.4460   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -3.4981   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -2.4336    1.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9279   -3.8370    1.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0592   -4.8410    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -3.9524    3.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -4.3964    2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -1.6567    1.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.6520    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -1.9554    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.3305   -0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4858   -2.4935   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -2.5688   -0.5975 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0237   -3.5555    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -2.8261   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -3.9511   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -3.9717   -3.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -2.8562   -3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1759   -2.8909   -4.7195 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -1.7342   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908   -0.3224   -3.0056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -1.7086   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593   -0.7043   -0.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9083    0.9815   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    1.5123   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.8740   -0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3728    2.4906    1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3833   -5.5001    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -3.7574    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5025   -4.3316    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -4.8167   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642   -4.8796   -3.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    0.2445   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -1.1416    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.3148    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5616    4.0864    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.6685    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.0590    2.5293 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

C₃₆H₄₇Cl₂N₇O₁₂

Average Mass

840.7100 Da

Monoisotopic Mass

839.26598 Da

IUPAC Name

(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

Traditional Name

(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-26,27-dichloro-31-hydroxy-7-isopropyl-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

COC[C@@H]1NC(=O)[C@@H]2CCCNN2C(=O)[C@@H](OC(=O)[C@H](NC(=O)[C@@H]2C[C@]3(O)[C@@H](NC4=C3C=CC(Cl)=C4Cl)N2C(=O)[C@H](NC1=O)[C@H](O)CC(O)=O)C1(C)CC1)C(C)C

InChI Identifier

InChI=1S/C36H47Cl2N7O12/c1-15(2)26-32(53)45-19(6-5-11-39-45)29(50)40-18(14-56-4)28(49)41-25(21(46)12-22(47)48)31(52)44-20(30(51)43-27(33(54)57-26)35(3)9-10-35)13-36(55)16-7-8-17(37)23(38)24(16)42-34(36)44/h7-8,15,18-21,25-27,34,39,42,46,55H,5-6,9-14H2,1-4H3,(H,40,50)(H,41,49)(H,43,51)(H,47,48)/t18-,19-,20-,21+,25+,26-,27-,34-,36+/m0/s1

InChI Key

NIODADNQNLLDEA-MPWFALQJSA-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
Kutzneria sp. 744	NPAtlas	17190458
Picea abies	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.92	ALOGPS
logP	-2.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	208.4 m³·mol⁻¹	ChemAxon
Polarizability	82.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009033

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17257428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kutzneride 5 (NP0006711)

MOL for NP0006711 (Kutzneride 5)

3D MOL for NP0006711 (Kutzneride 5)

3D SDF for NP0006711 (Kutzneride 5)

3D-SDF for NP0006711 (Kutzneride 5)

PDB for NP0006711 (Kutzneride 5)

3D PDB for NP0006711 (Kutzneride 5)

SMILES for NP0006711 (Kutzneride 5)

INCHI for NP0006711 (Kutzneride 5)

Structure for NP0006711 (Kutzneride 5)

3D Structure for NP0006711 (Kutzneride 5)