NP-MRD: Showing NP-Card for spirocaracolitone 17 (NP0039580)

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Record Information

Version

2.0

Created at

2021-06-20 21:58:18 UTC

Updated at

2021-06-30 00:13:00 UTC

NP-MRD ID

NP0039580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirocaracolitone 17

Provided By

JEOL Database JEOL Logo

Description

spirocaracolitone 17 is found in Ruptiliocarpon caracolito. spirocaracolitone 17 was first documented in 2010 (Asim, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123583D          

103109  0  0  0  0            999 V2000
    0.5802    6.3243   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    5.3530   -1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    4.3791   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    4.0303   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    4.7441    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.9537   -1.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1768    3.7231   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    2.0303   -0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2611    1.0324    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337    1.5567    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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    0.9273    5.3530   -1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123583D          

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M  END
> <DATABASE_ID>
NP0039580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@]2([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([C@@]12[H])[C@@]12OC(=O)[C@@](C([H])([H])[H])(C1([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]3(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O11/c1-20-16-36(6)26-15-24(42)28(48-9)21(2)35(26,5)17-25(43)29(36)40(20)38(8,47)30(44)31(50-32(45)23-13-11-10-12-14-23)37(7)27(49-22(3)41)18-34(4)19-39(37,40)51-33(34)46/h10-14,20,25-27,29-31,43-44,47H,15-19H2,1-9H3/t20-,25+,26-,27-,29-,30+,31-,34+,35+,36-,37+,38-,39+,40-/m0/s1

> <INCHI_KEY>
HBDADCOYAGNTLD-NRNDSMLYSA-N

> <FORMULA>
C40H52O11

> <MOLECULAR_WEIGHT>
708.845

> <EXACT_MASS>
708.350962494

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.18633210688222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,3S,3'R,3aS,4R,4'R,5'R,5aS,6'R,7'S,9'R,9aR,9bS)-7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.4140885713333313

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.264510622419792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867800626340056

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853093219415828

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
183.6567000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3S,3'R,3aS,4R,4'R,5'R,5aS,6'R,7'S,9'R,9aR,9bS)-7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    0.5802    6.3243   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    5.3530   -1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    4.3791   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    4.0303   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    4.7441    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.9537   -1.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1768    3.7231   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    2.0303   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.0324    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337    1.5567    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.7816   -0.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7418    0.6900   -2.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8652   -0.8674   -1.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 73  1  0
 16 74  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 10 64  1  0
 22 80  1  0
 20 78  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.580   6.324  -2.139  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.927   5.353  -1.156  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.804   4.379  -1.608  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.873   4.030  -0.859  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.119   4.744   0.459  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.904   2.954  -1.269  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.177   3.723  -1.727  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.329   2.030  -0.087  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.261   1.032   0.412  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.734   1.557   1.622  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.145   0.782  -0.619  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.742   0.690  -2.050  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.840  -0.398  -2.243  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.507   0.242  -2.831  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.865  -0.867  -1.963  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.411  -1.319  -2.651  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.951  -0.363  -0.447  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.374  -1.515   0.602  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.543  -2.428   0.187  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.807  -0.872   1.819  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.202  -2.441   1.023  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.248  -3.247  -0.059  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.934  -1.646   1.689  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.970  -2.558   2.137  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.742  -3.191   3.316  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.708  -3.136   3.962  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.921  -4.006   3.708  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.770  -4.928   4.753  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.850  -5.713   5.158  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.085  -5.579   4.526  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.245  -4.658   3.491  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.167  -3.871   3.081  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.570  -0.571   0.765  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.508  -1.245  -0.275  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.580   0.296   1.631  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.011   0.604   2.922  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.873   0.800   3.956  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.110   1.141   5.198  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.090   0.706   3.888  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.951   1.617   0.925  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.734   2.320   0.299  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.115   3.683  -0.258  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.048   1.440  -0.741  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.407   0.360   0.142  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.071   1.200   1.251  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.633   2.379   1.327  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.443   3.254   2.153  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.419   2.059  -2.478  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.660   2.891  -3.514  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.534   3.671  -2.901  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.444   3.752  -3.467  0.00  0.00           O+0
HETATM   52  H   UNK     0      -0.267   5.981  -2.739  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.265   7.231  -1.613  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.431   6.584  -2.778  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.160   5.066   0.546  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.884   4.091   1.303  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.515   5.649   0.578  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.938   3.036  -2.114  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.954   4.448  -2.518  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.643   4.272  -0.902  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.202   1.451  -0.416  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.705   2.627   0.755  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.788   0.113   0.673  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.048   0.918   1.917  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.581   1.716  -0.607  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.716  -0.237  -1.612  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.501  -1.415  -2.060  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.191  -0.398  -3.283  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.770  -0.132  -3.828  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.784   1.050  -2.969  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.511  -1.741  -2.060  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.226  -1.465  -3.724  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.222  -0.599  -2.585  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.732  -2.297  -2.293  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.466  -1.872   0.031  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.328  -3.034  -0.696  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.783  -3.131   0.995  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.091  -1.552   2.459  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.580  -3.152   1.768  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.959  -3.815   0.294  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.516  -1.148   2.572  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.811  -5.036   5.257  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.729  -6.427   5.970  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.928  -6.188   4.846  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.213  -4.548   3.008  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.319  -3.149   2.283  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.940  -0.538  -0.986  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.364  -1.727   0.214  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.037  -2.040  -0.836  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.498  -0.281   1.803  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.530   2.053   5.038  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.455   0.309   5.469  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.812   1.314   6.019  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.430   2.293   1.645  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.691   1.414   0.141  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.856   3.589  -1.058  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.537   4.325   0.523  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.247   4.205  -0.665  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.302   2.035  -1.271  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.745   1.081  -1.496  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.330   1.771  -3.023  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.275   2.261  -4.322  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.329   3.617  -3.993  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3   50    4    2                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4   55   56   57                                             
CONECT    6    7    4   48    8                                             
CONECT    7    6   58   59   60                                             
CONECT    8    6    9   61   62                                             
CONECT    9   11   10    8   63                                             
CONECT   10    9   64                                                       
CONECT   11    9   12   17   65                                             
CONECT   12   13   11   14   48                                             
CONECT   13   12   66   67   68                                             
CONECT   14   15   12   69   70                                             
CONECT   15   16   17   14   71                                             
CONECT   16   15   72   73   74                                             
CONECT   17   11   15   44   18                                             
CONECT   18   21   19   17   20                                             
CONECT   19   18   75   76   77                                             
CONECT   20   18   78                                                       
CONECT   21   23   18   22   79                                             
CONECT   22   21   80                                                       
CONECT   23   24   33   21   81                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   82                                                  
CONECT   29   28   30   83                                                  
CONECT   30   29   31   84                                                  
CONECT   31   30   32   85                                                  
CONECT   32   31   27   86                                                  
CONECT   33   34   23   44   35                                             
CONECT   34   33   87   88   89                                             
CONECT   35   36   33   40   90                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   91   92   93                                             
CONECT   39   37                                                            
CONECT   40   41   35   94   95                                             
CONECT   41   42   46   43   40                                             
CONECT   42   41   96   97   98                                             
CONECT   43   44   41   99  100                                             
CONECT   44   45   33   17   43                                             
CONECT   45   44   46                                                       
CONECT   46   41   45   47                                                  
CONECT   47   46                                                            
CONECT   48   49    6   12  101                                             
CONECT   49   50   48  102  103                                             
CONECT   50    3   51   49                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  218    0
END

RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    0.5802    6.3243   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    5.3530   -1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    4.3791   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    4.0303   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    4.7441    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.9537   -1.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1768    3.7231   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    2.0303   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.0324    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337    1.5567    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.7816   -0.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7418    0.6900   -2.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8404   -0.3981   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.2422   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.8674   -1.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4109   -1.3194   -2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -0.3629   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736   -1.5153    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5425   -2.4280    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -0.8718    1.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -2.4408    1.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2480   -3.2470   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.6456    1.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9702   -2.5583    2.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -3.1912    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -3.1361    3.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -4.0058    3.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -4.9276    4.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -5.7134    5.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -5.5790    4.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -4.6582    3.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -3.8708    3.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.5712    0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5078   -1.2454   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    0.2964    1.6306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0110    0.6039    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.8003    3.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.1406    5.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    0.7063    3.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    1.6166    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.3201    0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1149    3.6829   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.4402   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.3602    0.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0708    1.1997    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    2.3790    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    3.2536    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    2.0594   -2.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6602    2.8911   -3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    3.6706   -2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    3.7523   -3.4669 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

C₄₀H₅₂O₁₁

Average Mass

708.8450 Da

Monoisotopic Mass

708.35096 Da

IUPAC Name

(1'R,2S,3S,3'R,3aS,4R,4'R,5'R,5aS,6'R,7'S,9'R,9aR,9bS)-7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

Traditional Name

(1'R,2S,3S,3'R,3aS,4R,4'R,5'R,5aS,6'R,7'S,9'R,9aR,9bS)-7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@]2([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([C@@]12[H])[C@@]12OC(=O)[C@@](C([H])([H])[H])(C1([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]3(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H52O11/c1-20-16-36(6)26-15-24(42)28(48-9)21(2)35(26,5)17-25(43)29(36)40(20)38(8,47)30(44)31(50-32(45)23-13-11-10-12-14-23)37(7)27(49-22(3)41)18-34(4)19-39(37,40)51-33(34)46/h10-14,20,25-27,29-31,43-44,47H,15-19H2,1-9H3/t20-,25+,26-,27-,29-,30+,31-,34+,35+,36-,37+,38-,39+,40-/m0/s1

InChI Key

HBDADCOYAGNTLD-NRNDSMLYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Ruptiliocarpon caracolito	JEOL database	Asim, M., et al, Phytochem. 71, 1418 (2010)

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	3.48	ALOGPS
logP	3.41	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.66 m³·mol⁻¹	ChemAxon
Polarizability	74.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Asim, M., et al. (2010). Asim, M., et al, Phytochem. 71, 1418 (2010). Phytochem..

Showing NP-Card for spirocaracolitone 17 (NP0039580)

MOL for NP0039580 (spirocaracolitone 17)

3D MOL for NP0039580 (spirocaracolitone 17)

3D SDF for NP0039580 (spirocaracolitone 17)

3D-SDF for NP0039580 (spirocaracolitone 17)

PDB for NP0039580 (spirocaracolitone 17)

3D PDB for NP0039580 (spirocaracolitone 17)

SMILES for NP0039580 (spirocaracolitone 17)

INCHI for NP0039580 (spirocaracolitone 17)

Structure for NP0039580 (spirocaracolitone 17)

3D Structure for NP0039580 (spirocaracolitone 17)