NP-MRD: Showing NP-Card for (+)-(20S)-20-O-myristoylpregn-4-en-3-one (NP0036794)

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Record Information

Version

1.0

Created at

2021-06-20 19:52:27 UTC

Updated at

2021-06-30 00:08:38 UTC

NP-MRD ID

NP0036794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(20S)-20-O-myristoylpregn-4-en-3-one

Provided By

JEOL Database JEOL Logo

Description

(+)-(20S)-20-O-myristoylpregn-4-en-3-one is found in Sinocalamus aff inis. It was first documented in 2012 (Xiong, L., et al.). Based on a literature review very few articles have been published on (20S)-20-(Tetradecanoyloxy)pregna-4-ene-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121523D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202121523D          

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 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-33(37)38-26(2)30-19-20-31-29-18-17-27-25-28(36)21-23-34(27,3)32(29)22-24-35(30,31)4/h25-26,29-32H,5-24H2,1-4H3/t26-,29-,30+,31-,32-,34-,35+/m0/s1

> <INCHI_KEY>
ZDMRINHGDNYSIT-ZKMGYCSGSA-N

> <FORMULA>
C35H58O3

> <MOLECULAR_WEIGHT>
526.846

> <EXACT_MASS>
526.438595728

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70087575588383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]ethyl tetradecanoate

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
9.973020171333337

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087810148626993

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8148556563098825

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
158.1228

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]ethyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -3.1439   -0.0485   -3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4681    1.5626    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0712    1.3593   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2041    1.1436    2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.7287    3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0724    2.7702    1.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0497    0.1965    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    0.1115    3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.7273    3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.7042    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7738    3.7993    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2739    3.8175    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 28 29  2  0
  3  2  1  0
 32 33  1  6
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 34 23  1  0
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 30 28  1  0
  5  6  1  0
  4  3  1  0
  6  7  1  0
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  7  8  1  0
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  9 10  1  0
 36 35  1  0
 10 11  1  0
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  3 45  1  0
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  1 40  1  0
  1 41  1  0
 17 66  1  1
 30 82  1  0
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 27 81  1  0
 31 84  1  0
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 25 79  1  0
 25 80  1  0
 24 77  1  0
 24 78  1  0
 23 76  1  1
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 35 91  1  0
 33 86  1  0
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  5 48  1  0
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  6 50  1  0
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 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  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      -3.144  -0.049  -3.276  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.886  -0.094  -4.129  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.843  -1.035  -3.530  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.410  -1.115  -4.404  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.478  -1.994  -3.750  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.720  -2.124  -4.637  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.811  -3.001  -4.013  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.498  -2.333  -2.820  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.557  -3.243  -2.192  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.379  -2.553  -1.096  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.526  -2.012   0.054  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.388  -1.405   1.165  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.543  -0.777   2.270  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.883   0.496   1.797  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.468   1.563   1.669  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.576   0.268   1.492  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.842   1.380   0.923  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.071   1.359  -0.585  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.364   1.185   1.320  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.204   1.144   2.868  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.178   1.729   3.190  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.851   1.853   1.831  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.072   2.770   1.703  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.175   2.380   2.696  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.395   3.280   2.546  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.920   3.295   1.130  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.231   3.093   0.907  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.822   3.218  -0.445  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.020   2.994  -0.604  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.938   3.703  -1.562  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.514   3.203  -1.365  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.901   3.574   0.017  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.573   5.084   0.031  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.615   2.687   0.244  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.492   2.929  -0.798  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.232   2.079  -0.556  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.307   2.237   0.876  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.841   3.674   1.085  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.915   0.278  -2.257  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.616  -1.035  -3.222  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.868   0.652  -3.705  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.470   0.917  -4.211  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.149  -0.422  -5.141  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.570  -0.687  -2.526  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.272  -2.038  -3.415  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.145  -1.521  -5.388  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.814  -0.108  -4.565  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.066  -2.991  -3.554  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.745  -1.559  -2.782  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.425  -2.569  -5.595  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.127  -1.131  -4.861  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.382  -3.964  -3.709  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.564  -3.217  -4.780  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.749  -2.080  -2.064  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.963  -1.394  -3.146  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.247  -3.593  -2.969  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.071  -4.133  -1.774  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.108  -3.272  -0.703  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.954  -1.731  -1.541  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.907  -2.817   0.468  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.848  -1.245  -0.332  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.016  -2.190   1.601  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.062  -0.652   0.738  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.787  -1.477   2.643  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.173  -0.516   3.128  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.215   2.321   1.343  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.140   1.303  -0.819  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.607   0.478  -1.041  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.678   2.257  -1.067  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.050   0.197   0.951  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.284   0.112   3.228  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.979   1.727   3.378  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.076   2.704   3.679  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.735   1.075   3.869  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.191   0.837   1.568  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.774   3.799   1.930  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.805   2.461   3.725  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.467   1.332   2.544  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.166   2.947   3.252  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.132   4.305   2.838  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.939   2.886   1.703  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.983   4.796  -1.598  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.328   3.313  -2.508  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.894   3.591  -2.182  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.525   2.110  -1.475  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.484   5.694   0.013  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.013   5.378   0.925  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.978   5.376  -0.840  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.931   1.641   0.101  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.859   2.695  -1.803  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.209   3.985  -0.814  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.521   2.361  -1.298  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.477   1.027  -0.748  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.625   3.908   0.357  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.067   4.436   0.965  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.274   3.817   2.081  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    5    3   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   54   55                                             
CONECT    9    8   10   56   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   13   11   62   63                                             
CONECT   13   14   12   64   65                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   19   18   16   66                                             
CONECT   18   17   67   68   69                                             
CONECT   19   20   37   17   70                                             
CONECT   20   21   19   71   72                                             
CONECT   21   22   20   73   74                                             
CONECT   22   37   21   75   23                                             
CONECT   23   24   34   22   76                                             
CONECT   24   25   23   77   78                                             
CONECT   25   26   24   79   80                                             
CONECT   26   27   32   25                                                  
CONECT   27   28   26   81                                                  
CONECT   28   29   27   30                                                  
CONECT   29   28                                                            
CONECT   30   31   28   82   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   33   31   26   34                                             
CONECT   33   32   86   87   88                                             
CONECT   34   89   32   23   35                                             
CONECT   35   34   36   90   91                                             
CONECT   36   37   35   92   93                                             
CONECT   37   22   19   38   36                                             
CONECT   38   37   94   95   96                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
   -3.1439   -0.0485   -3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.0941   -4.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -1.0353   -3.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.1152   -4.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -1.9940   -3.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -2.1238   -4.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -3.0014   -4.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -2.3326   -2.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -3.2426   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -2.5526   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -2.0120    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -1.4048    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -0.7765    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.4959    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.5626    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.2679    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    1.3797    0.9229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0712    1.3593   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.1853    1.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2041    1.1436    2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.7287    3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.8525    1.8306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0724    2.7702    1.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1754    2.3798    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    3.2801    2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    3.2950    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    3.0932    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    3.2179   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199    2.9943   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    3.7030   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139    3.2026   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    3.5737    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5728    5.0838    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    2.6874    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4925    2.9285   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    2.0786   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    2.2368    0.8761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8413    3.6744    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.2776   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0346   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.6517   -3.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.9169   -4.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.4215   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.6866   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -2.0380   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.5205   -5.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.1084   -4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -2.9911   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.5585   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -2.5693   -5.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.1306   -4.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -3.9643   -3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641   -3.2166   -4.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -2.0805   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -1.3943   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -3.5934   -2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -4.1330   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -3.2722   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -1.7310   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -2.8171    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -1.2453   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -2.1904    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -0.6517    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -1.4772    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -0.5159    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.3207    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    1.3032   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.4777   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    2.2567   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.1965    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    0.1115    3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.7273    3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.7042    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.0753    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    0.8365    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    3.7993    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    2.4609    3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.3324    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    2.9475    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    4.3045    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    2.8860    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    4.7959   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    3.3129   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    3.5910   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    2.1097   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    5.6937    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    5.3782    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    5.3756   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    1.6409    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    2.6952   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    3.9854   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    2.3605   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.0266   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    3.9082    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    4.4365    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.8175    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 28 29  2  0
  3  2  1  0
 32 33  1  6
 13 12  1  0
 34 89  1  6
 37 22  1  0
 30 31  1  0
 28 27  1  0
 27 26  2  0
 32 31  1  0
 32 26  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 37  1  0
 19 17  1  0
  2  1  1  0
 17 18  1  0
 19 70  1  6
 22 75  1  6
 14 16  1  0
 37 38  1  1
 32 34  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 34 23  1  0
 14 15  2  0
 16 17  1  0
  4  5  1  0
 30 28  1  0
  5  6  1  0
  4  3  1  0
  6  7  1  0
 34 35  1  0
  7  8  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₃

Average Mass

526.8460 Da

Monoisotopic Mass

526.43860 Da

IUPAC Name

(1S)-1-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]ethyl tetradecanoate

Traditional Name

(1S)-1-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]ethyl tetradecanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C35H58O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-33(37)38-26(2)30-19-20-31-29-18-17-27-25-28(36)21-23-34(27,3)32(29)22-24-35(30,31)4/h25-26,29-32H,5-24H2,1-4H3/t26-,29-,30+,31-,32-,34-,35+/m0/s1

InChI Key

ZDMRINHGDNYSIT-ZKMGYCSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Sinocalamus affinis	JEOL database	Xiong, L., et al, J. Nat. Prod. 75, 1160 (2012)

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	8.38	ALOGPS
logP	9.97	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	158.12 m³·mol⁻¹	ChemAxon
Polarizability	65.7 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60155850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiong, L., et al. (2012). Xiong, L., et al, J. Nat. Prod. 75, 1160 (2012). J. Nat. Prod..

Showing NP-Card for (+)-(20S)-20-O-myristoylpregn-4-en-3-one (NP0036794)

MOL for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

3D MOL for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

3D SDF for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

3D-SDF for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

PDB for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

3D PDB for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

SMILES for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

INCHI for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

Structure for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)

3D Structure for NP0036794 ((+)-(20S)-20-O-myristoylpregn-4-en-3-one)