NP-MRD: Showing NP-Card for 3-methoxy-13beta-estra-1,3,5(10)trien-17-one (NP0030361)

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Record Information

Version

2.0

Created at

2021-06-19 21:44:20 UTC

Updated at

2021-06-29 23:58:17 UTC

NP-MRD ID

NP0030361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methoxy-13beta-estra-1,3,5(10)trien-17-one

Provided By

JEOL Database JEOL Logo

Description

3-Methoxyestra-1,3,5(10)-trien-17-one # belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. 3-methoxy-13beta-estra-1,3,5(10)trien-17-one was first documented in 2001 (Ciuffreda, P., et al.). Based on a literature review very few articles have been published on 3-Methoxyestra-1,3,5(10)-trien-17-one #.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123443D          

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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0030361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]3(C(=O)C([H])([H])C([H])([H])[C@]3([H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17-,19+/m1/s1

> <INCHI_KEY>
BCWWDWHFBMPLFQ-MTNOOBJLSA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.518265274336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.454923090000001

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95753456331394

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8176768558397285

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.56469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.1103   -3.1691    2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -3.6423    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -2.7731    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -1.4815    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.6952    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.1722    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -2.4968    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -3.2719    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -3.1168    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.3557   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.8590   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -0.3152   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    1.1754   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.9889   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.4579   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.8871    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.9587   -2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    3.1070   -2.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.8757   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.2367   -2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.0714   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.9369    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -2.3046    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -3.9705    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -1.0513    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    0.2993   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -4.2867    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -3.1481    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -4.1509   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -2.5370   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.7399   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.7487    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -0.3891   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    1.2888    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.6141   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    3.0367   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    2.0002   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.5849    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    2.9769    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.4490    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.5703   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    1.2143   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.1074   -3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.2190   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.4247   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  4  1  0
 14 13  1  0
  4  3  2  0
 13 12  1  0
  3  8  1  0
  8  7  2  0
 21 15  1  0
 15 17  1  0
 12  6  1  0
 17 18  2  0
 19 17  1  0
  3  2  1  0
  2  1  1  0
  7  6  1  0
 12 11  1  0
  9 10  1  0
 11 10  1  0
  7  9  1  0
 20 21  1  0
 11 21  1  0
 19 20  1  0
  6  5  2  0
 15 16  1  0
 20 43  1  0
 20 44  1  0
 19 41  1  0
 19 42  1  0
 21 45  1  0
 12 33  1  0
 11 32  1  0
 14 36  1  0
 14 37  1  0
 13 34  1  0
 13 35  1  0
  5 26  1  0
  4 25  1  0
  8 27  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 16 38  1  0
 16 39  1  0
 16 40  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      -6.110  -3.169   2.214  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.801  -3.642   1.926  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.956  -2.773   1.293  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.263  -1.482   0.882  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.294  -0.695   0.247  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.991  -1.172   0.020  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.698  -2.497   0.400  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.677  -3.272   1.048  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.340  -3.117   0.180  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.513  -2.356  -0.829  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.480  -0.859  -0.510  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.957  -0.315  -0.707  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.974   1.175  -0.316  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.017   1.989  -1.147  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.457   1.458  -1.080  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.162   1.887   0.207  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.215   1.959  -2.305  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.617   3.107  -2.447  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.418   0.876  -3.335  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.511  -0.237  -2.820  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.544  -0.071  -1.295  0.00  0.00           C+0
HETATM   22  H   UNK     0      -6.657  -2.937   1.294  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.080  -2.305   2.885  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.650  -3.970   2.728  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.247  -1.051   1.033  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.589   0.299  -0.077  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.442  -4.287   1.364  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.180  -3.148   1.145  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.454  -4.151  -0.168  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.134  -2.537  -1.843  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.539  -2.740  -0.795  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.737  -0.749   0.555  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.221  -0.389  -1.771  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.753   1.289   0.753  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.965   1.614  -0.474  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.013   3.037  -0.821  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.335   2.000  -2.188  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.215   1.585   0.203  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.145   2.977   0.322  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.690   1.449   1.092  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.468   0.570  -3.326  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.120   1.214  -4.329  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.500  -0.107  -3.221  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.872  -1.219  -3.140  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.531  -0.425  -0.960  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1                                                       
CONECT    3    4    8    2                                                  
CONECT    4    5    3   25                                                  
CONECT    5    4    6   26                                                  
CONECT    6   12    7    5                                                  
CONECT    7    8    6    9                                                  
CONECT    8    3    7   27                                                  
CONECT    9   10    7   28   29                                             
CONECT   10    9   11   30   31                                             
CONECT   11   12   10   21   32                                             
CONECT   12   13    6   11   33                                             
CONECT   13   14   12   34   35                                             
CONECT   14   15   13   36   37                                             
CONECT   15   14   21   17   16                                             
CONECT   16   15   38   39   40                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   41   42                                             
CONECT   20   21   19   43   44                                             
CONECT   21   15   20   11   45                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -6.1103   -3.1691    2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -3.6423    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -2.7731    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -1.4815    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.6952    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.1722    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -2.4968    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -3.2719    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -3.1168    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.3557   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.8590   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -0.3152   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    1.1754   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.9889   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.4579   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.8871    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.9587   -2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    3.1070   -2.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.8757   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.2367   -2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.0714   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.9369    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -2.3046    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -3.9705    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -1.0513    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    0.2993   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -4.2867    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -3.1481    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -4.1509   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -2.5370   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.7399   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.7487    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -0.3891   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    1.2888    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.6141   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    3.0367   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    2.0002   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.5849    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    2.9769    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.4490    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.5703   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    1.2143   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.1074   -3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.2190   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.4247   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  4  1  0
 14 13  1  0
  4  3  2  0
 13 12  1  0
  3  8  1  0
  8  7  2  0
 21 15  1  0
 15 17  1  0
 12  6  1  0
 17 18  2  0
 19 17  1  0
  3  2  1  0
  2  1  1  0
  7  6  1  0
 12 11  1  0
  9 10  1  0
 11 10  1  0
  7  9  1  0
 20 21  1  0
 11 21  1  0
 19 20  1  0
  6  5  2  0
 15 16  1  0
 20 43  1  0
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 21 45  1  0
 12 33  1  0
 11 32  1  0
 14 36  1  0
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 13 34  1  0
 13 35  1  0
  5 26  1  0
  4 25  1  0
  8 27  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₂

Average Mass

284.3990 Da

Monoisotopic Mass

284.17763 Da

IUPAC Name

(1S,10R,11R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one

Traditional Name

(1S,10R,11R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]3(C(=O)C([H])([H])C([H])([H])[C@]3([H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17-,19+/m1/s1

InChI Key

BCWWDWHFBMPLFQ-MTNOOBJLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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 estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Ketone
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.16	ALOGPS
logP	4.45	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.56 m³·mol⁻¹	ChemAxon
Polarizability	33.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

5549293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7213843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ciuffreda, P., et al. (2001). Ciuffreda, P., et al, Magn. Reson. Chem. 39, 648 (2001). Mag. Reson. Chem..

Showing NP-Card for 3-methoxy-13beta-estra-1,3,5(10)trien-17-one (NP0030361)

MOL for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

3D MOL for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

3D SDF for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

3D-SDF for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

PDB for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

3D PDB for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

SMILES for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

INCHI for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

Structure for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)

3D Structure for NP0030361 (3-methoxy-13beta-estra-1,3,5(10)trien-17-one)