NP-MRD: Showing NP-Card for bistabercarpamine B (NP0042877)

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Record Information

Version

1.0

Created at

2021-06-21 00:25:58 UTC

Updated at

2021-06-30 00:18:14 UTC

NP-MRD ID

NP0042877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bistabercarpamine B

Provided By

JEOL Database JEOL Logo

Description

bistabercarpamine B is found in Tabernaemontana corymbosa. It was first documented in 2014 (Ma, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

104112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102253D          

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M  END
> <DATABASE_ID>
NP0042877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C1[C@]([H])(C1=C([H])C3=C(C([H])=C1OC([H])([H])[H])N1C4=C3C([H])([H])C([H])([H])N([H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]43C(=O)OC([H])([H])[H])C([H])([H])[C@]1([H])\C(=C(\[H])C([H])([H])[H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@@]1([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39(24)44-14-13-27-29-17-30(36(50-4)19-34(29)47(21-23)40(27)43)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)45-38(31)32/h8-12,17,19,23-24,28,31,35,37,39,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37+,39-,43+/m1/s1

> <INCHI_KEY>
WMYVLOQNJDNCCT-AIRCTDNASA-N

> <FORMULA>
C43H52N4O5

> <MOLECULAR_WEIGHT>
704.912

> <EXACT_MASS>
704.39377079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87659906859577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (12R,13R,15R,17S)-13-ethyl-5-[(1S,12S,14S,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
6.046825538333334

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.591579440026809

> <JCHEM_PKA_STRONGEST_BASIC>
9.621880979279977

> <JCHEM_POLAR_SURFACE_AREA>
97.82000000000001

> <JCHEM_REFRACTIVITY>
203.28640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (12R,13R,15R,17S)-13-ethyl-5-[(1S,12S,14S,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
   -2.1165   -6.0874    3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -5.7964    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -4.5949    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9921   -3.4842   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2846   -2.4457    1.8849 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4160   -3.9037    3.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
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 33 34  1  0
  2 56  1  0
 34 35  1  0
  7  8  1  0
 36 87  1  1
 47100  1  1
 31 78  1  1
 17 16  2  0
 40 41  1  6
  5  6  1  0
 41 42  2  0
  9 17  1  0
 41 43  1  0
 48 49  1  0
 43 44  1  0
 16 15  1  0
 27 28  1  0
 49 51  1  0
 28 29  1  0
 18 70  1  1
 11 65  1  0
 16 69  1  0
 15 68  1  0
 14 67  1  0
 13 66  1  0
  8 63  1  0
  8 64  1  0
 46 98  1  0
 46 99  1  0
  4 57  1  0
  4 58  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  6 59  1  0
  6 60  1  0
  6 61  1  0
 52102  1  0
 52103  1  0
 52104  1  0
 20 71  1  0
 26 72  1  0
 39 91  1  0
 39 92  1  0
 38 89  1  0
 38 90  1  0
 37 88  1  0
 30 76  1  0
 30 77  1  0
 45 96  1  0
 45 97  1  0
 33 81  1  1
 32 79  1  0
 32 80  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.116  -6.087   3.023  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.824  -5.796   1.738  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.204  -4.595   1.256  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.922  -4.517  -0.103  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.992  -3.484  -0.179  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.465  -3.346  -1.552  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.436  -2.237   0.369  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.923  -0.821   0.119  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.817   0.204   0.417  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.576   0.111   1.092  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.075   1.409   1.096  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.862   2.285   0.403  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.682   3.649   0.146  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.676   4.307  -0.582  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.804   3.624  -1.027  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.963   2.260  -0.755  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.967   1.570  -0.029  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.732  -0.952   1.891  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.231  -0.574   1.894  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.459  -0.519   0.660  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.823  -0.181   0.617  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.761   0.020  -0.439  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.980   0.262   0.165  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.751   0.519   1.492  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.470   0.131   1.819  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.809   0.088   3.059  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.456  -0.286   3.088  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.284  -0.355   4.241  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.428  -0.386   5.472  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.681   1.271   2.337  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.961   1.800   1.609  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.851   3.213   0.958  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.716   3.277  -0.606  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.038   3.359  -1.389  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.780   4.673  -1.173  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.783   2.130  -1.042  0.00  0.00           C+0
HETATM   37  N   UNK     0       4.269   2.089  -2.428  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.875   1.546  -2.496  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.542   0.129  -1.924  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.252   0.727  -0.504  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.761  -0.258  -1.567  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.440  -1.437  -1.664  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.727   0.325  -2.342  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.248  -0.526  -3.361  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.360   0.777   0.567  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.783  -2.465   1.506  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.015  -3.272   2.021  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.285  -2.446   1.885  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.486  -3.066   2.595  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.416  -3.904   3.487  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.648  -2.468   2.200  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.814  -2.988   2.836  0.00  0.00           C+0
HETATM   53  H   UNK     0      -1.275  -6.761   2.830  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.710  -5.199   3.510  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.798  -6.587   3.719  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.036  -6.685   1.144  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.371  -5.490  -0.341  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.155  -4.321  -0.865  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.316  -2.657  -1.598  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.684  -2.982  -2.229  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.828  -4.307  -1.933  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.473  -2.173  -0.147  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.195  -0.706  -0.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.815  -0.577   0.707  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.211   1.679   1.546  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.806   4.182   0.501  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.569   5.367  -0.799  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.571   4.152  -1.588  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.850   1.740  -1.105  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.107  -0.872   2.919  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.066  -0.736  -0.268  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.351   0.351   3.959  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.290  -0.609   6.267  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.186  -1.177   5.478  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.872   0.590   5.690  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.124   2.092   2.801  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.983   0.568   3.123  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.744   1.869   2.376  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.987   3.731   1.396  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.721   3.802   1.267  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.188   4.219  -0.823  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.717   2.542  -1.140  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.827   3.272  -2.462  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.129   4.776  -0.142  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.142   5.530  -1.411  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.659   4.717  -1.824  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.891   2.450  -0.477  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.249   3.037  -2.805  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.203   2.277  -2.027  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.608   1.531  -3.560  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.490  -0.086  -2.150  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.127  -0.631  -2.452  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.448  -0.868  -4.026  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.963   0.053  -3.952  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.775  -1.376  -2.916  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.488  -0.210   1.037  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.343   1.012   0.149  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.629  -2.586   0.426  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.912  -2.973   1.949  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.860  -3.466   3.089  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.167  -1.504   2.431  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.911  -4.062   2.647  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.685  -2.483   2.411  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.786  -2.784   3.911  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1   56                                                  
CONECT    3   47    4    2                                                  
CONECT    4    5    3   57   58                                             
CONECT    5    4    7    6                                                  
CONECT    6    5   59   60   61                                             
CONECT    7   48   62    5    8                                             
CONECT    8    9    7   63   64                                             
CONECT    9   10    8   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   12   10   65                                                  
CONECT   12   11   13   17                                                  
CONECT   13   14   12   66                                                  
CONECT   14   15   13   67                                                  
CONECT   15   14   16   68                                                  
CONECT   16   17   15   69                                                  
CONECT   17   12   16    9                                                  
CONECT   18   19   46   10   70                                             
CONECT   19   18   20   27                                                  
CONECT   20   21   19   71                                                  
CONECT   21   22   25   20                                                  
CONECT   22   21   23   39                                                  
CONECT   23   24   22   40                                                  
CONECT   24   25   23   30                                                  
CONECT   25   24   21   26                                                  
CONECT   26   27   25   72                                                  
CONECT   27   19   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   73   74   75                                             
CONECT   30   24   31   76   77                                             
CONECT   31   30   45   32   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   36   32   34   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   84   85   86                                             
CONECT   36   40   37   33   87                                             
CONECT   37   38   36   88                                                  
CONECT   38   39   37   89   90                                             
CONECT   39   22   38   91   92                                             
CONECT   40   23   36   45   41                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   93   94   95                                             
CONECT   45   31   40   96   97                                             
CONECT   46   18   47   98   99                                             
CONECT   47   46    3   48  100                                             
CONECT   48    7   47  101   49                                             
CONECT   49   50   48   51                                                  
CONECT   50   49                                                            
CONECT   51   52   49                                                       
CONECT   52   51  102  103  104                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   26                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   52                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  224    0
END

RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
   -2.1165   -6.0874    3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -5.7964    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -4.5949    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -4.5171   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -3.4842   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652   -3.3457   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362   -2.2370    0.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9233   -0.8207    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.2042    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.1107    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.4092    1.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.2845    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    3.6491    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    4.3072   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    3.6243   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    2.2601   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.5704   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.9523    1.8908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2309   -0.5735    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.5191    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -0.1810    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.0200   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.2618    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    0.5194    1.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    0.1306    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    0.0875    3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -0.2857    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -0.3554    4.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.3864    5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    1.2714    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    1.8004    1.6094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8506    3.2133    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    3.2775   -0.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0383    3.3591   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    4.6732   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    2.1298   -1.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2686    2.0890   -2.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    1.5462   -2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.1287   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.7273   -0.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7606   -0.2575   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -1.4374   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    0.3250   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₄O₅

Average Mass

704.9120 Da

Monoisotopic Mass

704.39377 Da

IUPAC Name

methyl (12R,13R,15R,17S)-13-ethyl-5-[(1S,12S,14S,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.0^{2,7}.0^{8,18}.0^{12,17}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C1[C@]([H])(C1=C([H])C3=C(C([H])=C1OC([H])([H])[H])N1C4=C3C([H])([H])C([H])([H])N([H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]43C(=O)OC([H])([H])[H])C([H])([H])[C@]1([H])\C(=C(\[H])C([H])([H])[H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@@]1([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39(24)44-14-13-27-29-17-30(36(50-4)19-34(29)47(21-23)40(27)43)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)45-38(31)32/h8-12,17,19,23-24,28,31,35,37,39,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37+,39-,43+/m1/s1

InChI Key

WMYVLOQNJDNCCT-AIRCTDNASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tabernaemontana corymbosa	JEOL database	Ma, K., et al. J. Tetrahedron Lett. 55, 101 (2014)

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	5.42	ALOGPS
logP	6.05	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	203.29 m³·mol⁻¹	ChemAxon
Polarizability	81.88 Å³	ChemAxon
Number of Rings	9	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

Not Available

References

General References

Ma, K., et al. (2014). Ma, K., et al. J. Tetrahedron Lett. 55, 101 (2014). J. Tetrahedron Lett..

Showing NP-Card for bistabercarpamine B (NP0042877)

MOL for NP0042877 (bistabercarpamine B)

3D MOL for NP0042877 (bistabercarpamine B)

3D SDF for NP0042877 (bistabercarpamine B)

3D-SDF for NP0042877 (bistabercarpamine B)

PDB for NP0042877 (bistabercarpamine B)

3D PDB for NP0042877 (bistabercarpamine B)

SMILES for NP0042877 (bistabercarpamine B)

INCHI for NP0042877 (bistabercarpamine B)

Structure for NP0042877 (bistabercarpamine B)

3D Structure for NP0042877 (bistabercarpamine B)