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Norethisterone 17-ethynyl-17-hydroxyestr-4-en-3-one
Norethisterone
17-ethynyl-17-hydroxyestr-4-en-3-one ID: BBC/437
CAS:68-22-4
Supplier:Aronis

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SMILES:[C@@]12([C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC[C@]1(C#C)O)C	
FORMULA: C20H26O2
MASS: 298.4192
EXACT MASS: 298.1932801
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3375     0.0000 
   C   3    4.9390     4.1270     0.0000 
   C   4    2.3257     1.3427     2.7842     0.0000 
   C   5    2.6931     2.3375     2.4169     1.3608     0.0000 
   C   6    4.0828     3.6144     1.4043     2.3917     1.3898     0.0000 
   C   7    1.3532     2.1759     6.1846     3.4501     4.0271     5.4150 
   C   8    6.3751     5.5933     1.4663     4.2506     3.7672     2.4996 
   C   9    2.6630     3.4819     7.5282     4.7836     5.3546     6.7442 
   C  10    1.3448     2.3292     4.7565     2.7000     2.3397     3.6070 
   C  11    2.3375     2.6931     3.6336     2.3361     1.3375     2.3531 
   C  12    3.5971     2.3663     2.4250     1.3960     2.3970     2.7872 
   C  13    2.1760     1.3533     5.1284     2.4598     3.6489     4.8446 
   C  14    3.5753     4.2142     8.3275     5.5504     6.2436     7.6284 
   C  15    4.9793     4.8172     2.4963     3.7352     2.4802     1.4741 
   C  16    4.7439     3.6428     1.4001     2.4182     2.7834     2.4223 
   C  17    6.9926     6.4421     2.5291     5.1327     4.2995     2.9098 
   C  18    2.1676     2.1688     6.2631     3.4923     4.4508     5.7726 
   O  19    8.3362     7.7662     3.7577     6.4459     5.6432     4.2534 
   C  20    6.3919     6.1124     2.9024     4.9210     3.7955     2.5294 
   O  21    2.2070     3.4153     7.0998     4.5319     4.7542     6.1155 
   C  22    1.3625     2.7000     5.9643     3.5722     3.5713     4.9012 
   H  23    2.4153     1.0813     3.8149     1.3350     2.6793     3.6880 
   H  24    1.2517     1.1712     3.7016     1.2838     1.4566     2.8436 
   H  25    3.0877     2.3438     1.8527     1.0419     0.8550     1.3722 
   H  26    3.6657     3.5632     2.4751     2.6128     1.2662     1.0708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    7.6400     0.0000 
   C   9    1.3443     8.9843     0.0000 
   C  10    2.4603     6.0801     3.5687     0.0000 
   C  11    3.6489     4.8527     4.8620     1.3629     0.0000 
   C  12    4.5324     3.7638     5.8051     4.0959     3.6173     0.0000 
   C  13    2.1708     6.5714     3.1583     3.4530     4.0271     2.9378 
   C  14    2.2229     9.7920     1.0002     4.5576     5.8314     6.4439 
   C  15    6.3308     2.9042     7.6017     4.1436     2.7821     4.2613 
   C  16    5.8155     2.4754     7.1226     4.9498     4.1209     1.4043 
   C  17    8.3231     1.4636     9.6539     6.4253     5.0874     4.9541 
   C  18    1.3320     7.7258     1.9043     3.4923     4.4502     4.2166 
   O  19    9.6659     2.4342    10.9975     7.7518     6.4050     6.1593 
   C  20    7.7451     2.5251     9.0312     5.5929     4.2309     5.1464 
   O  21    1.4589     8.5089     1.3687     2.6144     3.9760     5.7656 
   C  22    1.5976     7.3384     2.3756     1.3427     2.7056     4.9086 
   H  23    3.0618     5.2438     4.2687     3.3481     3.4414     1.6041 
   H  24    2.5715     5.1281     3.9036     1.4329     1.5221     2.6739 
   H  25    4.3375     3.3025     5.6818     3.0419     2.1844     1.6197 
   H  26    5.0176     3.4671     6.2942     2.8869     1.5312     3.4444 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6081     0.0000 
   C  15    6.1239     8.5474     0.0000 
   C  16    4.3397     7.8071     3.7755     0.0000 
   C  17    7.5677    10.5323     2.5176     3.8042     0.0000 
   C  18    1.3354     2.2727     6.9049     5.6037     8.6107     0.0000 
   O  19    8.8619    11.8735     3.7434     4.9083     1.3437     9.9330 
   C  20    7.3699     9.9664     1.4497     4.3024     1.4585     8.2460 
   O  21    3.6269     2.3025     6.7578     6.9496     8.9932     2.6896 
   C  22    3.3722     3.3752     5.4855     5.9658     7.7530     2.8934 
   H  23    1.3432     4.8559     5.0656     3.0005     6.2917     2.6142 
   H  24    2.5092     4.7870     3.8437     3.6358     5.7520     3.0717 
   H  25    3.5009     6.5006     2.7843     1.9485     4.1006     4.5111 
   H  26    4.8963     7.2354     1.3137     3.3912     3.5623     5.6111 

              O  19      C  20      O  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    2.4303     0.0000 
   O  21   10.3297     8.2069     0.0000 
   C  22    9.0842     6.9350     1.2765     0.0000 
   H  23    7.5656     6.2112     4.4111     3.7768     0.0000 
   H  24    7.0951     5.2186     3.4021     2.3333     2.0142     0.0000 
   H  25    5.4224     3.8970     5.2613     4.1628     2.3160     1.8593 
   H  26    4.8746     2.7382     5.4901     4.2275     3.9413     2.5415 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.8316     0.0000 



ATOMIC CHARGES
   C   1    0.0329058254
   C   2   -0.0194671633
   C   3   -0.0459513036
   C   4   -0.0254026687
   C   5   -0.0228976908
   C   6   -0.0069041813
   C   7    0.1794324878
   C   8    0.0286428286
   C   9   -0.0490865637
   C  10    0.0027061876
   C  11   -0.0041268435
   C  12   -0.0001771855
   C  13   -0.0005694129
   C  14   -0.0117404869
   C  15    0.0076014594
   C  16    0.0214473323
   C  17    0.1724923313
   C  18    0.0426509007
   O  19   -0.2913588518
   C  20    0.0691274516
   O  21   -0.2124457520
   C  22    0.0031271976
   H  23    0.0316550177
   H  24    0.0312822016
   H  25    0.0315505765
   H  26    0.0355063060


BOND ANGLES
   2    1    7   C3   C3   C3    107.930
   2    1   10   C3   C3   C3    120.537
   2    1   22   C3   C3   C3    179.974
   7    1   10   C3   C3   C3    131.533
   7    1   22   C3   C3   C3     72.070
  10    1   22   C3   C3   C3     59.463
   1    2    4   C3   C3   C3    120.386
   1    2   13   C3   C3   C3    107.934
   1    2   23   C3   C3   HC    173.804
   4    2   13   C3   C3   C3    131.679
   4    2   23   C3   C3   HC     65.809
  13    2   23   C3   C3   HC     65.870
   6    3    8   C3   C2   C2    121.082
   6    3   16   C3   C2   C3    119.489
   8    3   16   C2   C2   C3    119.430
   2    4   12   C3   C3   C3    119.533
   2    4   24   C3   C3   HC     52.904
   2    4    5   C3   C3   C3    119.672
  12    4   24   C3   C3   HC    172.436
   5    4   12   C3   C3   C3    120.795
   5    4   24   C3   C3   HC     66.769
   6    5   11   C3   C3   C3    119.256
  11    5   25   C3   C3   HC    169.895
   4    5   11   C3   C3   C3    119.941
   6    5   25   C3   C3   HC     70.849
   4    5    6   C3   C3   C3    120.803
   4    5   25   C3   C3   HC     49.954
   3    6    5   C2   C3   C3    119.766
   3    6   15   C2   C3   C3    120.262
   3    6   26   C2   C3   HC    179.974
   5    6   15   C3   C3   C3    119.972
   5    6   26   C3   C3   HC     60.295
  15    6   26   C3   C3   HC     59.678
   1    7    9   C3   C3   C1    161.628
   1    7   18   C3   C3   C3    107.650
   1    7   21   C3   C3   O3    103.346
   9    7   18   C1   C3   C3     90.722
   9    7   21   C1   C3   O3     58.282
  18    7   21   C3   C3   O3    149.004
   3    8   17   C2   C2   C2    119.360
   7    9   14   C3   C1   C1    142.501
   1   10   11   C3   C3   C3    119.372
   5   11   10   C3   C3   C3    120.091
   4   12   16   C3   C3   C3    119.442
   2   13   18   C3   C3   C3    107.541
   6   15   20   C3   C3   C3    119.790
   3   16   12   C2   C3   C3    119.706
  19   17   20   O2   C2   C3    120.233
   8   17   20   C2   C2   C3    119.578
   8   17   19   C2   C2   O2    120.190
   7   18   13   C3   C3   C3    108.944
  15   20   17   C3   C3   C2    119.930


TORSION ANGLES
   4    2    1    7    179.974
   4    2    1   10      0.026
   4    2    1   22    180.000
  13    2    1    7      0.026
  13    2    1   10    179.974
  13    2    1   22    180.000
  23    2    1    7      0.026
  23    2    1   10    179.974
  23    2    1   22    180.000
   8    3    6    5    179.974
   8    3    6   15      0.026
   8    3    6   26      0.026
  16    3    6    5      0.026
  16    3    6   15    179.974
  16    3    6   26    179.974
  12    4    2    1    179.974
  12    4    2   13      0.026
  12    4    2   23      0.026
  24    4    2    1      0.026
  24    4    2   13    179.974
  24    4    2   23    179.974
   5    4    2    1      0.026
   5    4    2   13    179.974
   5    4    2   23    179.974
   6    5   11   10    179.974
  25    5   11   10      0.026
   4    5   11   10      0.026
   3    6    5   11    179.974
   3    6    5   25      0.026
   3    6    5    4      0.026
  15    6    5   11      0.026
  15    6    5   25    179.974
  15    6    5    4    179.974
  26    6    5   11      0.026
  26    6    5   25    179.974
  26    6    5    4    179.974
   9    7    1    2    179.974
   9    7    1   10      0.026
   9    7    1   22      0.026
  18    7    1    2      0.026
  18    7    1   10    179.974
  18    7    1   22    179.974
  21    7    1    2    179.974
  21    7    1   10      0.026
  21    7    1   22      0.026
  17    8    3    6      0.026
  17    8    3   16    179.974
   1    7    9   14    179.974
  18    7    9   14      0.026
  21    7    9   14    179.974
  11   10    1    2      0.026
  11   10    1    7    179.974
  11   10    1   22    179.974
   5   11   10    1      0.026
  16   12    4    2    179.974
  16   12    4   24    179.974
  16   12    4    5      0.026
  18   13    2    1      0.026
  18   13    2    4    179.974
  18   13    2   23    179.974
  20   15    6    3      0.026
  20   15    6    5    179.974
  20   15    6   26    179.974
   3   16   12    4      0.026
  19   17   20   15    179.974
   8   17   20   15      0.026
  13   18    7    1      0.026
  13   18    7    9    179.974
  13   18    7   21    179.974
  17   20   15    6      0.026
   7   18   13    2      0.026
  11    5    4    2      0.026
  11    5    4   12    179.974
  11    5    4   24      0.026
   6    5    4    2    179.974
   6    5    4   12      0.026
   6    5    4   24    179.974
  25    5    4    2    179.974
  25    5    4   12      0.026
  25    5    4   24    179.974
  12   16    3    6      0.026
  12   16    3    8    179.974
  20   17    8    3      0.026
  19   17    8    3    179.974


CHIRAL ATOMS
  19   17    8    3    179.974
  19   17    8    3    179.974
  19   17    8    3    179.974
  19   17    8    3    179.974
  19   17    8    3    179.974
  19   17    8    3    179.974