NP-MRD: Showing NP-Card for robustolide D (NP0025151)

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Record Information

Version

2.0

Created at

2021-06-19 17:20:35 UTC

Updated at

2021-06-29 23:49:54 UTC

NP-MRD ID

NP0025151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

robustolide D

Provided By

JEOL Database JEOL Logo

Description

robustolide D is found in Ellisella robusta (Ellisellidae). robustolide D was first documented in 2007 (Sung, P.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119203D          

 70 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119203D          

 70 72  0  0  0  0            999 V2000
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    2.3396    3.8642   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.5486   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.5920   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    2.7934   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])Cl)[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32Cl2O10/c1-12-7-8-17(35-14(3)29)24(6)10-9-18(36-15(4)30)25(33,11-27)20(24)22(37-16(5)31)26(34)13(2)23(32)38-21(26)19(12)28/h7-10,13,17-22,33-34H,1,11H2,2-6H3/b8-7-/t13-,17-,18+,19-,20+,21-,22+,24+,25+,26-/m0/s1

> <INCHI_KEY>
WSDLCKVVFNSOJV-GSDFNPHCSA-N

> <FORMULA>
C26H32Cl2O10

> <MOLECULAR_WEIGHT>
575.43

> <EXACT_MASS>
574.1372526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.67109387680861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-bis(acetyloxy)-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-10,14-dien-12-yl acetate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.3565324559999992

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.879503970610845

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204800408900427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8001135769157957

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
134.6984

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-bis(acetyloxy)-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-10,14-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
   -3.4656    1.3726   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    2.4271   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.0727    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5059    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    1.0517    2.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8516    0.8704    3.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.3011    3.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.2031    5.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -0.0826    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    0.5820    2.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0370    1.4025    3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.8710    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -1.9548    2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.8793    1.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -1.9863    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -2.3960   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.3900   -1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7838   -0.3904   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.5159    2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.8579    1.8567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.6572    1.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6522    2.0952    0.9153 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9367    2.3153    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    3.5401    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    3.5735    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    4.4774    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    2.4450   -0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4350    1.2912   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1246    2.2060   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    3.9523   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    4.3890   -3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    4.2538   -2.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    3.5340   -1.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8235    3.1357   -1.3830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9093    2.3152   -2.9932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6553   -0.2488    5.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    1.1463    3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.2335    4.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    2.4783    3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0747   -2.7447    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -3.0354   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -2.7760   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -1.3677   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.2770   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    0.3755    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -0.6124    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    0.4512    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    2.8044    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    3.4115    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.8098    3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    4.5530    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.6024   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    3.8642   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.5486   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.5920   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    2.7934   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    4.2829   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    4.0815   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0
  5  6  1  0
 23 10  1  0
 24 25  1  0
 10 12  1  0
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 31 32  1  0
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 27 61  1  0
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 27 63  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      -3.466   1.373  -0.515  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.655   2.427  -0.306  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.637   3.073   1.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.382   2.506   2.192  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.152   1.052   2.533  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.852   0.870   3.796  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.086   0.301   3.739  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.661   0.203   5.119  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.657  -0.083   2.729  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.638   0.582   2.712  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.037   1.403   3.833  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.726  -0.871   3.216  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.315  -1.955   2.543  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.408  -1.879   1.235  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.607  -1.986   0.217  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.171  -2.396  -1.004  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.298  -2.390  -1.989  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.986  -2.704  -1.264  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.195  -0.524   1.133  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.784  -0.390  -0.179  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.377  -0.516   2.142  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       3.539  -1.858   1.857  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       0.141   0.657   1.309  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.652   2.095   0.915  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.937   2.315   1.546  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.162   3.540   2.103  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.513   3.574   2.747  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.379   4.477   2.068  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.682   2.445  -0.640  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.435   1.291  -1.441  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.978   3.126  -1.118  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.125   2.206  -1.511  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.509   3.952  -2.281  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.209   4.389  -3.179  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.193   4.254  -2.135  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.363   3.534  -1.008  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.823   3.136  -1.383  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      -1.909   2.315  -2.993  0.00  0.00          Cl+0
HETATM   39  H   UNK     0      -4.109   0.971   0.264  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.559   0.882  -1.478  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.790   4.154   0.978  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.364   3.179   3.050  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.594   0.395   1.779  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.023  -0.429   5.742  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.755   1.202   5.553  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.655  -0.249   5.067  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.091   1.146   3.959  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.446   1.234   4.803  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.016   2.478   3.646  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.221  -1.032   4.175  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.488  -2.946   2.956  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.075  -2.745   1.157  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.105  -3.035  -1.633  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.943  -2.776  -2.949  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.657  -1.368  -2.132  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.129  -1.277  -0.440  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.993   0.376   2.044  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.061  -0.612   3.181  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.638   0.451   0.563  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.034   2.804   1.369  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.286   3.412   1.992  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.570   2.810   3.527  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.671   4.553   3.207  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.091   0.602  -1.193  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.340   3.864  -0.397  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.858   1.549  -2.345  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.447   1.592  -0.666  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.990   2.793  -1.837  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.407   4.283  -0.207  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.343   4.082  -1.589  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    3    1   37                                                  
CONECT    3    4    2   41                                                  
CONECT    4    5    3   42                                                  
CONECT    5    6   10    4   43                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   44   45   46                                             
CONECT    9    7                                                            
CONECT   10   23   12    5   11                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   13   50                                                  
CONECT   13   14   12   51                                                  
CONECT   14   13   15   19   52                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   53   54   55                                             
CONECT   18   16                                                            
CONECT   19   23   21   20   14                                             
CONECT   20   19   56                                                       
CONECT   21   19   22   57   58                                             
CONECT   22   21                                                            
CONECT   23   19   10   59   24                                             
CONECT   24   25   23   29   60                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   61   62   63                                             
CONECT   28   26                                                            
CONECT   29   31   30   36   24                                             
CONECT   30   29   64                                                       
CONECT   31   29   32   33   65                                             
CONECT   32   31   66   67   68                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   69   29   37   35                                             
CONECT   37   70   38    2   36                                             
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
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 17 53  1  0
 17 54  1  0
 17 55  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂Cl₂O₁₀

Average Mass

575.4300 Da

Monoisotopic Mass

574.13725 Da

IUPAC Name

(1S,2R,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-bis(acetyloxy)-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-10,14-dien-12-yl acetate

Traditional Name

(1S,2R,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-bis(acetyloxy)-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-10,14-dien-12-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])Cl)[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H32Cl2O10/c1-12-7-8-17(35-14(3)29)24(6)10-9-18(36-15(4)30)25(33,11-27)20(24)22(37-16(5)31)26(34)13(2)23(32)38-21(26)19(12)28/h7-10,13,17-22,33-34H,1,11H2,2-6H3/b8-7-/t13-,17-,18+,19-,20+,21-,22+,24+,25+,26-/m0/s1

InChI Key

WSDLCKVVFNSOJV-GSDFNPHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ellisella robusta	JEOL database	Sung, P.-J., et al, Tetrahedron 63, 12860 (2007)

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	2.77	ALOGPS
logP	1.36	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.7 m³·mol⁻¹	ChemAxon
Polarizability	54.67 Å³	ChemAxon
Number of Rings	3	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

Sung, P.-J., et al. (2007). Sung, P.-J., et al, Tetrahedron 63, 12860 (2007). Tetrahedron.

Showing NP-Card for robustolide D (NP0025151)

MOL for NP0025151 (robustolide D)

3D MOL for NP0025151 (robustolide D)

3D SDF for NP0025151 (robustolide D)

3D-SDF for NP0025151 (robustolide D)

PDB for NP0025151 (robustolide D)

3D PDB for NP0025151 (robustolide D)

SMILES for NP0025151 (robustolide D)

INCHI for NP0025151 (robustolide D)

Structure for NP0025151 (robustolide D)

3D Structure for NP0025151 (robustolide D)