NP-MRD: Showing NP-Card for (17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol (NP0030324)

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Record Information

Version

2.0

Created at

2021-06-19 21:42:40 UTC

Updated at

2021-06-29 23:58:13 UTC

NP-MRD ID

NP0030324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol

Provided By

JEOL Database JEOL Logo

Description

(17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol was first documented in 2003 (Sebag, A. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123423D          

 61 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123423D          

 61 65  0  0  0  0            999 V2000
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    0.8877    1.7655    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4051   -3.0147    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -3.3864    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -4.3591    4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124   -8.3449    4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -8.0157    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  2  1  0  0  0  0
 13 14  1  0  0  0  0
 19 21  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
  5 15  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7  2  0  0  0  0
 23 24  2  0  0  0  0
  7  8  1  0  0  0  0
 24 25  1  0  0  0  0
  6 12  1  0  0  0  0
 25 26  2  0  0  0  0
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  5  4  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  6  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  6  0  0  0
  2 16  1  0  0  0  0
 28 29  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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  8  9  2  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@](O[H])(C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4C(F)(F)F)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24-,25+,26+/m1/s1

> <INCHI_KEY>
WSMPLUQFTPBNJI-GHPOXEAOSA-N

> <FORMULA>
C27H29F3O2

> <MOLECULAR_WEIGHT>
442.522

> <EXACT_MASS>
442.211964663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08754725364279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11R,14R,15S)-15-methyl-14-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.8815073143333345

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.960778197475566

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326956353567027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.253399772724114

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
120.6992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11R,14R,15S)-15-methyl-14-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
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    0.7664   -8.0157    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  6
  2  3  1  0
  9 10  1  0
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 28 29  1  0
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 29 30  1  6
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  8  9  2  0
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  5 40  1  1
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  1 33  1  0
  1 34  1  0
  1 35  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       1.934  -1.743  -1.475  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.969  -1.169  -0.419  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.434  -1.801  -0.608  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.198  -1.281  -1.830  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.342   0.252  -1.806  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.154   0.833  -2.964  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.310   0.183  -3.434  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.081   0.722  -4.467  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.710   1.932  -5.033  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.428   2.495  -6.046  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.592   2.612  -4.573  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.816   2.083  -3.527  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.607   2.869  -3.081  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.049   2.410  -1.738  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.069   0.883  -1.721  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.889   0.376  -0.521  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.395   0.831   0.864  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.738  -0.297   1.847  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.520  -1.345   1.033  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.897  -0.945   1.069  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.402  -2.734   1.618  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.403  -3.621   1.746  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.225  -4.939   2.366  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.876  -5.151   3.592  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.765  -6.370   4.262  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.003  -7.394   3.712  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.357  -7.199   2.492  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.464  -5.977   1.796  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.747  -5.821   0.477  0.00  0.00           C+0
HETATM   30  F   UNK     0       0.312  -7.011  -0.036  0.00  0.00           F+0
HETATM   31  F   UNK     0      -0.372  -5.049   0.577  0.00  0.00           F+0
HETATM   32  F   UNK     0       1.509  -5.270  -0.506  0.00  0.00           F+0
HETATM   33  H   UNK     0       1.572  -1.577  -2.494  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.926  -1.282  -1.415  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.063  -2.822  -1.345  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.061  -1.621   0.274  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.343  -2.890  -0.695  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.705  -1.602  -2.756  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.180  -1.766  -1.823  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.906   0.520  -0.902  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.639  -0.756  -2.996  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.961   0.186  -4.807  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.166   1.903  -6.265  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.325   3.563  -5.029  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.860   3.933  -3.009  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.168   2.765  -3.850  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.929   2.878  -1.577  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.707   2.751  -0.929  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.623   0.592  -2.626  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.909   0.774  -0.640  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.683   1.019   0.888  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.888   1.766   1.157  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.319   0.099   2.688  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.194  -0.706   2.257  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.186  -0.997   1.996  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.405  -3.015   1.958  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.412  -3.386   1.412  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.474  -4.359   4.041  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.273  -6.517   5.212  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.912  -8.345   4.232  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.766  -8.016   2.076  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2   19    3    1   16                                             
CONECT    3    2    4   36   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5    6   15    4   40                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   42                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9   43                                                       
CONECT   11    9   12   44                                                  
CONECT   12   13    6   11                                                  
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14    5   16   49                                             
CONECT   16   17   15    2   50                                             
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18    2   21   20                                             
CONECT   20   19   55                                                       
CONECT   21   19   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   27   60                                                  
CONECT   27   26   28   61                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

RDKit          3D

61 65  0  0  0  0  0  0  0  0999 V2000
    1.9342   -1.7427   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.1686   -0.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4342   -1.8009   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -1.2812   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.2519   -1.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1536    0.8334   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    0.1825   -3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.7222   -4.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    1.9322   -5.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    2.4951   -6.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    2.6125   -4.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5200   -1.3450    1.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8970   -0.9447    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.7340    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -3.6210    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -4.9388    2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -5.1510    3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -6.3699    4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -7.3940    3.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -7.1995    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -5.9773    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -5.8214    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123   -7.0113   -0.0364 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -5.0490    0.5768 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -5.2699   -0.5064 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -1.5774   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.2819   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.8222   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.6212    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -2.8901   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.6022   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.7663   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    0.5198   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -0.7559   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    0.1862   -4.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    1.9030   -6.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    3.5626   -5.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    3.9334   -3.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    2.7646   -3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.8782   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    2.7512   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.5922   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.7738   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.0189    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.7655    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.0985    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.7061    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.9967    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -3.0147    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -3.3864    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -4.3591    4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -6.5167    5.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -8.3449    4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -8.0157    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 12 13  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 13 14  1  0
 19 21  1  0
 14 15  1  0
 21 22  2  0
  5 15  1  0
 22 23  1  0
  6  7  2  0
 23 24  2  0
  7  8  1  0
 24 25  1  0
  6 12  1  0
 25 26  2  0
 26 27  1  0
  5  4  1  0
 27 28  2  0
 28 23  1  0
 15 16  1  0
 19 20  1  6
  2  3  1  0
  9 10  1  0
  3  4  1  0
  2  1  1  6
  2 16  1  0
 28 29  1  0
  9 11  1  0
 29 30  1  6
 11 12  2  0
 29 31  1  0
  8  9  2  0
 29 32  1  0
  8 42  1  0
 11 44  1  0
  7 41  1  0
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  5 40  1  1
 15 49  1  6
  3 36  1  0
  3 37  1  0
  4 38  1  0
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 21 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
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 27 61  1  0
 20 55  1  0
 10 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₉F₃O₂

Average Mass

442.5220 Da

Monoisotopic Mass

442.21196 Da

IUPAC Name

(1S,10R,11R,14R,15S)-15-methyl-14-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

Traditional Name

(1S,10R,11R,14R,15S)-15-methyl-14-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@](O[H])(C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4C(F)(F)F)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24-,25+,26+/m1/s1

InChI Key

WSMPLUQFTPBNJI-GHPOXEAOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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

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	5.85	ALOGPS
logP	6.88	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.7 m³·mol⁻¹	ChemAxon
Polarizability	47.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Sebag, A. B., et al. (2003). Sebag, A. B., et al, Magn. Reson. Chem. 41, 246 (2003). Mag. Reson. Chem..

Showing NP-Card for (17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol (NP0030324)

MOL for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

3D MOL for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

3D SDF for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

3D-SDF for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

PDB for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

3D PDB for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

SMILES for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

INCHI for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

Structure for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)

3D Structure for NP0030324 ((17alpha,20E)-(o-trifluoromethylphenyl)vinylestradiol)