NP-MRD: Showing NP-Card for (5alpha,13alpha,16alpha)-16-bromoandrostan-17-one (NP0030351)

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Record Information

Version

2.0

Created at

2021-06-19 21:43:54 UTC

Updated at

2021-06-29 23:58:16 UTC

NP-MRD ID

NP0030351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5alpha,13alpha,16alpha)-16-bromoandrostan-17-one

Provided By

JEOL Database JEOL Logo

Description

(1S,2S,7R,10R,11S,13R,15R)-13-bromo-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-one belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. (5alpha,13alpha,16alpha)-16-bromoandrostan-17-one was first documented in 2001 (Fielding, L.,et al.). Based on a literature review very few articles have been published on (1S,2S,7R,10R,11S,13R,15R)-13-bromo-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123433D          

 50 53  0  0  0  0            999 V2000
   -0.5128    2.2324   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.5803   -1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5270    2.7572   -3.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306192123433D          

 50 53  0  0  0  0            999 V2000
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    3.0677   -3.7347    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.9490    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -4.2290    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -3.0049    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -2.7734   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 10 21  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 14 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  2 11  1  0  0  0  0
  7  8  1  0  0  0  0
 21 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  2  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  6  0  0  0
 11 10  1  0  0  0  0
  2  1  1  1  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 33  1  6  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 39  1  6  0  0  0
 10 38  1  1  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 21 50  1  6  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 18 47  1  1  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])[C@]12C(=O)[C@]([H])(Br)C([H])([H])[C@@]1([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H29BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h12-16H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,18+,19-/m1/s1

> <INCHI_KEY>
JKZATLFLGWQFKU-JDDBJSKASA-N

> <FORMULA>
C19H29BrO

> <MOLECULAR_WEIGHT>
353.344

> <EXACT_MASS>
352.140179

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81550695868155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,13R,15R)-13-bromo-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.823024261666667

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.860982836869432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.755458656526715

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.66609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,10R,11S,13R,15R)-13-bromo-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.5128    2.2324   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.5803   -1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2106    2.5107   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.8455   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    3.6624   -3.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.7572   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.4176   -2.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0994    0.4631   -2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.9152   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.8742   -0.7126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6627    0.1484   -1.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7265    0.1468    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -1.2161    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.3678    0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1700   -3.6994    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -2.3772    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.0879    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -2.7828    1.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8614   -4.2902    2.9729 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -3.1670    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -2.3068   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2629    1.6013    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    2.4386    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    3.1889   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.9946   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    2.7301   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    4.3994   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    4.4668   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    4.6392   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    3.2295   -4.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    3.2643   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5815   -3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.9564   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.8600   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.3578   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.3683   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.5514   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.5375    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.2142   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.8857   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.4101    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.1763    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.3977   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -3.8247   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -4.5690    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -3.7347    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.9490    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -4.2290    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -3.0049    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -2.7734   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
 11 12  1  0
 10 21  1  0
 14 13  1  0
 13 12  1  0
 14 21  1  0
  4  5  1  0
  4  3  1  0
  5  6  1  0
  2 11  1  0
  7  8  1  0
 21 20  1  0
 20 18  1  0
 18 16  1  0
 16 14  1  0
  8  9  1  0
 16 17  2  0
  9 10  1  0
 14 15  1  6
 11 10  1  0
  2  1  1  1
  6  7  1  0
 18 19  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  3 25  1  0
  3 26  1  0
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 39  1  6
 10 38  1  1
 13 42  1  0
 13 43  1  0
 12 40  1  0
 12 41  1  0
 21 50  1  6
 20 48  1  0
 20 49  1  0
 18 47  1  1
 15 44  1  0
 15 45  1  0
 15 46  1  0
  1 22  1  0
  1 23  1  0
  1 24  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      -0.513   2.232  -0.132  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.087   1.580  -1.404  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.211   2.511  -1.948  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.694   3.845  -2.494  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.402   3.662  -3.536  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.527   2.757  -3.042  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.973   1.418  -2.537  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.099   0.463  -2.138  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.543  -0.915  -1.796  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.446  -0.874  -0.713  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.663   0.148  -1.080  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.726   0.147   0.028  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.396  -1.216   0.134  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.420  -2.368   0.378  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.170  -3.699   0.186  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.844  -2.377   1.792  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.490  -2.088   2.794  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.611  -2.783   1.796  0.00  0.00           C+0
HETATM   19 Br   UNK     0      -0.861  -4.290   2.973  0.00  0.00          Br+0
HETATM   20  C   UNK     0      -0.867  -3.167   0.342  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.124  -2.307  -0.473  0.00  0.00           C+0
HETATM   22  H   UNK     0      -1.263   1.601   0.352  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.266   2.439   0.611  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.999   3.189  -0.341  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.754   1.995  -2.751  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.947   2.730  -1.167  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.529   4.399  -2.941  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.320   4.467  -1.673  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.811   4.639  -3.818  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.035   3.229  -4.444  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.101   3.264  -2.259  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.225   2.582  -3.869  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.464   0.956  -3.398  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.670   0.860  -1.291  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.810   0.358  -2.967  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.137  -1.368  -2.709  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.376  -1.551  -1.478  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.919  -0.538   0.218  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.148  -0.214  -2.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.507   0.886  -0.177  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.283   0.410   0.995  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.148  -1.176   0.932  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.948  -1.398  -0.798  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.484  -3.825  -0.856  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.564  -4.569   0.459  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.068  -3.735   0.814  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.233  -1.949   2.129  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.666  -4.229   0.154  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.914  -3.005   0.073  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.302  -2.773  -1.450  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    7   11    1                                             
CONECT    3    2    4   25   26                                             
CONECT    4    5    3   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    2    8    6   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10   21    9   11   38                                             
CONECT   11   12    2   10   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   14   12   42   43                                             
CONECT   14   13   21   16   15                                             
CONECT   15   14   44   45   46                                             
CONECT   16   18   14   17                                                  
CONECT   17   16                                                            
CONECT   18   20   16   19   47                                             
CONECT   19   18                                                            
CONECT   20   21   18   48   49                                             
CONECT   21   10   14   20   50                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
   -0.5128    2.2324   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.5803   -1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2106    2.5107   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.8455   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    3.6624   -3.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.7572   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.4176   -2.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0994    0.4631   -2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.9152   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.8742   -0.7126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6627    0.1484   -1.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7265    0.1468    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -1.2161    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.3678    0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1700   -3.6994    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -2.3772    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.0879    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -2.7828    1.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8614   -4.2902    2.9729 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -3.1670    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -2.3068   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2629    1.6013    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    2.4386    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    3.1889   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.9946   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    2.7301   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    4.3994   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    4.4668   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    4.6392   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    3.2295   -4.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    3.2643   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5815   -3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.9564   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.8600   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.3578   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.3683   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.5514   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.5375    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.2142   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.8857   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.4101    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.1763    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.3977   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -3.8247   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -4.5690    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -3.7347    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.9490    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -4.2290    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -3.0049    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -2.7734   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
 11 12  1  0
 10 21  1  0
 14 13  1  0
 13 12  1  0
 14 21  1  0
  4  5  1  0
  4  3  1  0
  5  6  1  0
  2 11  1  0
  7  8  1  0
 21 20  1  0
 20 18  1  0
 18 16  1  0
 16 14  1  0
  8  9  1  0
 16 17  2  0
  9 10  1  0
 14 15  1  6
 11 10  1  0
  2  1  1  1
  6  7  1  0
 18 19  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  3 25  1  0
  3 26  1  0
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 39  1  6
 10 38  1  1
 13 42  1  0
 13 43  1  0
 12 40  1  0
 12 41  1  0
 21 50  1  6
 20 48  1  0
 20 49  1  0
 18 47  1  1
 15 44  1  0
 15 45  1  0
 15 46  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₉BrO

Average Mass

353.3440 Da

Monoisotopic Mass

352.14018 Da

IUPAC Name

(1S,2S,7R,10R,11S,13R,15R)-13-bromo-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

Traditional Name

(1S,2S,7R,10R,11S,13R,15R)-13-bromo-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])[C@]12C(=O)[C@]([H])(Br)C([H])([H])[C@@]1([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C19H29BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h12-16H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,18+,19-/m1/s1

InChI Key

JKZATLFLGWQFKU-JDDBJSKASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
16-halo-steroid
Halo-steroid
Oxosteroid
17-oxosteroid
Alpha-haloketone
Ketone
Alkyl bromide
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.6	ALOGPS
logP	5.82	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	17.86	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.67 m³·mol⁻¹	ChemAxon
Polarizability	36.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

10205636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21588066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fielding, L.,et al. (2001). Fielding, L.,et al, Magn. Reson. Chem. 39, 323 (2001). Mag. Reson. Chem..

Showing NP-Card for (5alpha,13alpha,16alpha)-16-bromoandrostan-17-one (NP0030351)

MOL for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

3D MOL for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

3D SDF for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

3D-SDF for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

PDB for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

3D PDB for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

SMILES for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

INCHI for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

Structure for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)

3D Structure for NP0030351 ((5alpha,13alpha,16alpha)-16-bromoandrostan-17-one)