NP-MRD: Showing NP-Card for Briaexcavatolide R (NP0025965)

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Record Information

Version

2.0

Created at

2021-06-19 17:56:58 UTC

Updated at

2021-06-29 23:51:13 UTC

NP-MRD ID

NP0025965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Briaexcavatolide R

Provided By

JEOL Database JEOL Logo

Description

Briaexcavatolide R is found in Briareum excavatum. It was first documented in 2001 (Wu, S.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119563D          

107110  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119563D          

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M  END
> <DATABASE_ID>
NP0025965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C(C([H])([H])[H])\C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23O[C@@]2(C(=O)O[C@@]13[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O13/c1-10-12-13-14-15-17-31(43)48-26-20-28(45-23(5)39)36(8)32(22(26)4)34(47-25(7)41)38-29(50-35(44)37(38,9)51-38)19-21(3)18-27(33(36)46-24(6)40)49-30(42)16-11-2/h19,22,26-29,32-34H,10-18,20H2,1-9H3/b21-19-/t22-,26-,27-,28-,29-,32+,33-,34-,36-,37+,38+/m0/s1

> <INCHI_KEY>
PMFBSPNVUAUBJU-ALMBCQNQSA-N

> <FORMULA>
C38H56O13

> <MOLECULAR_WEIGHT>
720.853

> <EXACT_MASS>
720.372091863

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.97893225493718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.149550622666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3593609210020965

> <JCHEM_POLAR_SURFACE_AREA>
170.32999999999998

> <JCHEM_REFRACTIVITY>
179.37230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
 18 45  1  0
 15 16  1  0
 37 35  1  0
 15 17  2  0
 33 34  1  0
 20 77  1  1
 20 21  1  0
 22 23  1  0
 35 34  2  0
 23 24  1  0
 33 26  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  1
 28 27  1  0
 38 45  1  0
 46 47  1  0
 38 37  1  0
 47 48  1  0
 20 18  1  0
 47 49  2  0
 40 42  1  0
 10  8  1  0
 26 28  1  0
  8  7  1  0
 28 30  1  0
  8  9  2  0
 30 32  1  0
  7  6  1  0
  6  5  1  0
 40 41  2  0
  5  4  1  0
 30 31  2  0
  4  3  1  0
 39 40  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
 33 32  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  1
 21 78  1  1
 38 92  1  1
 37 90  1  0
 37 91  1  0
 13 70  1  6
 12 68  1  0
 12 69  1  0
 11 67  1  1
 50104  1  1
 34 86  1  0
 33 85  1  1
 51105  1  0
 51106  1  0
 51107  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 48101  1  0
 48102  1  0
 48103  1  0
  7 65  1  0
  7 66  1  0
  6 63  1  0
  6 64  1  0
  5 61  1  0
  5 62  1  0
  4 59  1  0
  4 60  1  0
  3 57  1  0
  3 58  1  0
  2 55  1  0
  2 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.694  -4.585  -3.489  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.664  -4.698  -2.377  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.276  -4.961  -0.999  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.260  -3.901  -0.494  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.638  -2.509  -0.372  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.618  -1.508   0.247  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.020  -0.107   0.359  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.900  -0.059   1.367  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.998  -0.493   2.507  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.782   0.532   0.842  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.679   0.643   1.756  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.838  -0.623   1.712  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.022  -0.719   0.452  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.802  -1.935   0.549  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.213  -3.074   0.090  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.133  -4.237   0.294  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.896  -3.148  -0.419  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.989   0.508   0.217  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.668   0.205  -1.152  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.126   1.847   0.224  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.486   2.357  -1.126  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.143   1.234  -1.749  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.459   1.328  -2.057  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.875   0.123  -2.845  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.191   2.266  -1.780  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.497   3.001  -2.132  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.475   2.354  -3.432  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.047   3.720  -3.392  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.376   3.946  -3.762  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.105   4.687  -3.740  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.056   5.457  -4.684  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.133   4.593  -2.855  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.841   3.630  -1.801  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.045   4.425  -0.540  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.779   4.094   0.547  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.966   5.093   1.665  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.452   2.741   0.782  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.700   1.901   1.843  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.636   1.669   2.933  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.075   1.483   4.165  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.879   1.579   4.403  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.157   1.188   5.176  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.611   0.648   6.496  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.087  -0.777   6.376  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.125   0.526   1.360  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.253  -0.286   0.922  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.759  -1.201   1.791  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.876  -1.954   1.137  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.378  -1.394   2.936  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.840   1.898   1.468  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.706   3.162   1.537  0.00  0.00           C+0
HETATM   52  H   UNK     0      -4.193  -4.499  -4.458  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.324  -3.699  -3.363  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.340  -5.468  -3.519  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.984  -5.525  -2.615  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.048  -3.792  -2.356  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.460  -5.063  -0.272  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.792  -5.929  -1.020  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.624  -4.218   0.491  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.138  -3.860  -1.149  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.343  -2.148  -1.363  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.729  -2.570   0.238  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.933  -1.863   1.235  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.520  -1.455  -0.376  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.667   0.226  -0.619  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.783   0.608   0.686  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.068   0.759   2.777  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.211  -0.683   2.609  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.486  -1.506   1.766  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.645  -0.794  -0.416  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.358  -4.350   1.358  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.051  -4.088  -0.280  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.646  -5.151  -0.057  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.173  -0.769  -1.154  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.953   0.145  -1.974  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.429   0.933  -1.412  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.805   2.644   0.465  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.203   3.152  -0.913  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.961   0.123  -2.966  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.586  -0.787  -2.313  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.408   0.151  -3.832  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.917   4.433  -2.945  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.450   4.599  -4.638  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.882   3.016  -4.029  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.627   2.883  -1.911  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.595   5.419  -0.567  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.490   6.055   1.445  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.032   5.283   1.825  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.535   4.720   2.599  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.483   2.934   1.104  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.553   2.187  -0.150  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.886   2.503   2.254  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.863   0.469   4.746  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.689   2.127   5.364  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.416   0.659   7.240  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.814   1.297   6.877  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.244  -0.838   5.682  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.745  -1.136   7.352  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.872  -1.454   6.024  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.696   0.058   2.248  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.500  -2.481   0.256  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.677  -1.263   0.860  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.277  -2.691   1.839  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.175   1.975   2.340  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.101   4.059   1.368  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.160   3.257   2.529  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.522   3.149   0.810  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1   55   56                                             
CONECT    3    4    2   57   58                                             
CONECT    4    5    3   59   60                                             
CONECT    5    6    4   61   62                                             
CONECT    6    7    5   63   64                                             
CONECT    7    8    6   65   66                                             
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   50   10   67                                             
CONECT   12   13   11   68   69                                             
CONECT   13   18   12   14   70                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   71   72   73                                             
CONECT   17   15                                                            
CONECT   18   19   13   45   20                                             
CONECT   19   18   74   75   76                                             
CONECT   20   50   77   21   18                                             
CONECT   21   22   20   26   78                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   79   80   81                                             
CONECT   25   23                                                            
CONECT   26   33   21   27   28                                             
CONECT   27   26   28                                                       
CONECT   28   29   27   26   30                                             
CONECT   29   28   82   83   84                                             
CONECT   30   28   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   34   26   32   85                                             
CONECT   34   33   35   86                                                  
CONECT   35   36   37   34                                                  
CONECT   36   35   87   88   89                                             
CONECT   37   35   38   90   91                                             
CONECT   38   39   45   37   92                                             
CONECT   39   38   40                                                       
CONECT   40   42   41   39                                                  
CONECT   41   40                                                            
CONECT   42   43   40   93   94                                             
CONECT   43   42   44   95   96                                             
CONECT   44   43   97   98   99                                             
CONECT   45   46   18   38  100                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47  101  102  103                                             
CONECT   49   47                                                            
CONECT   50   51   20   11  104                                             
CONECT   51   50  105  106  107                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -4.6945   -4.5846   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -4.6977   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -4.9609   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598   -3.9006   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -2.5088   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -1.5079    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -0.1069    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.0585    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -0.4928    2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    0.5317    0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.6426    1.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8376   -0.6228    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -0.7194    0.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018   -1.9345    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -3.0739    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -4.2375    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -3.1479   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    0.5083    0.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6680    0.2048   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    1.8466    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4858    2.3565   -1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1425    1.2335   -1.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.3280   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.1229   -2.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    2.2662   -1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    3.0007   -2.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745    2.3543   -3.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    3.7203   -3.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3760    3.9464   -3.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    4.6872   -3.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    5.4574   -4.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    4.5931   -2.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    3.6297   -1.8012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0445    4.4251   -0.5404 C   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

C₃₈H₅₆O₁₃

Average Mass

720.8530 Da

Monoisotopic Mass

720.37209 Da

IUPAC Name

(1R,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

Traditional Name

(1R,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C([H])([H])[H])\C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23O[C@@]2(C(=O)O[C@@]13[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H56O13/c1-10-12-13-14-15-17-31(43)48-26-20-28(45-23(5)39)36(8)32(22(26)4)34(47-25(7)41)38-29(50-35(44)37(38,9)51-38)19-21(3)18-27(33(36)46-24(6)40)49-30(42)16-11-2/h19,22,26-29,32-34H,10-18,20H2,1-9H3/b21-19-/t22-,26-,27-,28-,29-,32+,33-,34-,36-,37+,38+/m0/s1

InChI Key

PMFBSPNVUAUBJU-ALMBCQNQSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum excavatum	JEOL database	Wu, S.-L., et al, J. Nat. Prod. 64, 1415 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.72	ALOGPS
logP	5.15	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	170.33 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.37 m³·mol⁻¹	ChemAxon
Polarizability	75.98 Å³	ChemAxon
Number of Rings	4	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

Wu, S.-L., et al. (2001). Wu, S.-L., et al, J. Nat. Prod. 64, 1415 (2001). J. Nat. Prod..

Showing NP-Card for Briaexcavatolide R (NP0025965)

MOL for NP0025965 (Briaexcavatolide R)

3D MOL for NP0025965 (Briaexcavatolide R)

3D SDF for NP0025965 (Briaexcavatolide R)

3D-SDF for NP0025965 (Briaexcavatolide R)

PDB for NP0025965 (Briaexcavatolide R)

3D PDB for NP0025965 (Briaexcavatolide R)

SMILES for NP0025965 (Briaexcavatolide R)

INCHI for NP0025965 (Briaexcavatolide R)

Structure for NP0025965 (Briaexcavatolide R)

3D Structure for NP0025965 (Briaexcavatolide R)