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17-methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-one

17-methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-one ID: BBC/421
CAS:77572-72-6
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(O[Si](C)(C)C)C)C	
FORMULA: C22H36O2Si
MASS: 360.6055
EXACT MASS: 360.2484569
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3334     0.0000 
   C   3    1.3388     2.1585     0.0000 
   C   4    4.9154     4.1048     6.1456     0.0000 
   C   5    2.3107     1.3313     3.4206     2.7734     0.0000 
   C   6    2.6730     2.3167     3.9917     2.4096     1.3458     0.0000 
   C   7    4.0648     3.5947     5.3815     1.3918     2.3792     1.3918 
   C   8    6.3398     5.5612     7.5900     1.4564     4.2298     3.7488 
   C   9    1.3313     2.3107     2.4392     4.7286     2.6750     2.3191 
   C  10    2.3167     2.6730     3.6148     3.6219     2.3191     1.3334 
   O  11    2.6424     3.4584     1.3385     7.4832     4.7483     5.3137 
   C  12    2.1585     1.3388     2.1500     5.0969     2.4392     3.6148 
   C  13    3.5813     2.3554     4.5047     2.4042     1.3918     2.3758 
   C  14    4.9431     4.7797     6.2805     2.4772     3.7042     2.4635 
   C  15    4.7253     3.6278     5.7830     1.3871     2.4146     2.7709 
   C  16    2.1571     2.1623     1.3210     6.2351     3.4754     4.4227 
   C  17    6.9502     6.4000     8.2655     2.5083     5.1007     4.2773 
  Si  18    3.6254     4.0811     2.3044     8.1854     5.4122     6.2087 
   O  19    8.2882     7.7190     9.6028     3.7323     6.4091     5.6153 
   C  20    6.3472     6.0698     7.6860     2.8864     4.8877     3.7729 
   C  21    1.3458     2.6792     1.5826     5.9284     3.5419     3.5419 
   C  22    1.8839     3.1313     1.3387     6.7236     4.1933     4.3738 
   C  23    4.7929     5.0039     3.5295     9.0450     6.3061     7.2531 
   C  24    3.0769     3.1217     2.0012     7.1569     4.4169     5.3970 
   C  25    4.5256     5.2200     3.1996     9.3050     6.5419     7.1908 
   H  26    2.4024     1.0721     3.0410     3.7867     1.3191     2.6492 
   H  27    2.5434     1.2209     3.3021     3.4302     1.0657     2.4115 
   H  28    1.6011     1.4934     2.9243     3.3867     1.2364     1.0719 
   H  29    3.6428     3.5375     4.9805     2.4585     2.5909     1.2598 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4760     0.0000 
   C   9    3.5893     6.0401     0.0000 
   C  10    2.3531     4.8291     1.3458     0.0000 
   O  11    6.7053     8.9284     3.5439     4.8226     0.0000 
   C  12    4.8121     6.5319     3.4206     3.9917     3.1334     0.0000 
   C  13    2.7609     3.7377     4.0667     3.5948     5.7719     2.9252 
   C  14    1.4599     2.8793     4.1120     2.7673     7.5465     6.0731 
   C  15    2.4016     2.4586     4.9215     4.1043     7.0842     4.3199 
   C  16    5.7462     7.6885     3.4690     4.4202     1.8825     1.3344 
   C  17    2.8855     1.4429     6.3837     5.0636     9.5908     7.5150 
  Si  18    7.5804     9.6417     4.7167     5.9192     1.3314     3.3124 
   O  19    4.2235     2.4132     7.7043     6.3752    10.9287     8.8046 
   C  20    2.5090     2.5096     5.5498     4.2047     8.9664     7.3157 
   C  21    4.8746     7.2906     1.3335     2.6792     2.3587     3.3404 
   C  22    5.7335     8.1149     2.2435     3.5880     1.5747     3.4466 
   C  23    8.5880    10.4911     5.9683     7.1092     2.6708     3.9736 
   C  24    6.7136     8.6047     4.3533     5.3712     1.8858     2.1102 
   C  25    8.5811    10.7578     5.4057     6.7038     1.8897     4.5988 
   H  26    3.6576     5.2082     3.3186     3.4118     4.2431     1.3396 
   H  27    3.3444     4.8495     3.3350     3.2853     4.5377     1.6961 
   H  28    2.4636     4.7790     1.4823     1.2175     4.2425     2.8309 
   H  29    1.0668     3.4400     2.8685     1.5305     6.2522     4.8567 

              C  13      C  14      C  15      C  16      C  17     Si  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.2206     0.0000 
   C  15    1.3971     3.7439     0.0000 
   C  16    4.2049     6.8601     5.5855     0.0000 
   C  17    4.9126     2.5047     3.7707     8.5621     0.0000 
  Si  18    6.2047     8.5622     7.5836     1.9999    10.4429     0.0000 
   O  19    6.1138     3.7254     4.8708     9.8794     1.3380    11.7727 
   C  20    5.1065     1.4379     4.2736     8.1955     1.4626     9.9521 
   C  21    4.8762     5.4446     5.9318     2.8699     7.7022     3.6339 
   C  22    5.4518     6.3552     6.6076     2.6275     8.5836     2.9012 
   C  23    6.8873     9.6686     8.2844     2.8428    11.4017     1.3394 
   C  24    5.0353     7.8355     6.4300     0.9755     9.5145     1.3280 
   C  25    7.4423     9.4354     8.8014     3.2661    11.4650     1.3407 
   H  26    1.5949     5.0181     2.9844     2.6115     6.2423     4.6112 
   H  27    1.2556     4.7282     2.6359     2.9513     5.8922     4.9509 
   H  28    2.6166     3.4201     3.4460     3.4485     5.3491     5.1637 
   H  29    3.4122     1.3006     3.3659     5.5785     3.5388     7.2619 

              O  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    2.4282     0.0000 
   C  21    9.0275     6.8825     0.0000 
   C  22    9.9135     7.7927     0.9169     0.0000 
   C  23   12.7150    11.0246     4.9489     4.2393     0.0000 
   C  24   10.8260     9.1694     3.5766     3.1204     1.8898     0.0000 
   C  25   12.8022    10.8561     4.1541     3.2722     1.8859     2.6687 
   H  26    7.5119     6.1616     3.7474     4.1467     5.3128     3.4473 
   H  27    7.1573     5.8409     3.8857     4.3485     5.6697     3.8009 
   H  28    6.6871     4.7901     2.5506     3.3390     6.2486     4.4226 
   H  29    4.8453     2.7150     4.1997     5.1007     8.3755     6.5532 

              C  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   C  25    0.0000 
   H  26    5.8600     0.0000 
   H  27    6.1873     0.3590     0.0000 
   H  28    6.1218     2.1992     2.0964     0.0000 
   H  29    8.1418     3.9042     3.6527     2.1309     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   O  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
  Si  18    0.0000000000
   O  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000


BOND ANGLES
   2    1    3   C3   C3   C3    107.757
   2    1    9   C3   C3   C3    120.255
   2    1   21   C3   C3   C3    179.974
   3    1    9   C3   C3   C3    131.988
   3    1   21   C3   C3   C3     72.243
   9    1   21   C3   C3   C3     59.745
   1    2    5   C3   C3   C3    120.255
   1    2   12   C3   C3   C3    107.757
   1    2   26   C3   C3   HC    174.202
   5    2   12   C3   C3   C3    131.988
   5    2   26   C3   C3   HC     65.543
  12    2   26   C3   C3   HC     66.445
   1    3   11   C3   C3   O3    161.493
   1    3   16   C3   C3   C3    108.390
   1    3   22   C3   C3   C3     89.436
  11    3   16   O3   C3   C3     90.116
  11    3   22   O3   C3   C3     72.058
  16    3   22   C3   C3   C3    162.174
   7    4    8   C3   C2   C2    120.747
   7    4   15   C3   C2   C3    119.592
   8    4   15   C2   C2   C3    119.661
   2    5   13   C3   C3   C3    119.741
   2    5   27   C3   C3   HC     60.029
   2    5    6   C3   C3   C3    119.848
  13    5   27   C3   C3   HC     59.711
   6    5   13   C3   C3   C3    120.412
   6    5   27   C3   C3   HC    179.877
   7    6   10   C3   C3   C3    119.403
  10    6   28   C3   C3   HC     59.646
   5    6   10   C3   C3   C3    119.897
   7    6   28   C3   C3   HC    179.049
   5    6    7   C3   C3   C3    120.700
   5    6   28   C3   C3   HC     60.251
   4    7    6   C2   C3   C3    119.918
   4    7   14   C2   C3   C3    120.590
   4    7   29   C2   C3   HC    179.843
   6    7   14   C3   C3   C3    119.492
   6    7   29   C3   C3   HC     59.925
  14    7   29   C3   C3   HC     59.566
   4    8   17   C2   C2   C2    119.798
   1    9   10   C3   C3   C3    119.848
   6   10    9   C3   C3   C3    119.897
   3   11   18   C3   O3   Si    119.337
   2   12   16   C3   C3   C3    107.970
   5   13   15   C3   C3   C3    119.949
   7   14   20   C3   C3   C3    119.950
   4   15   13   C2   C3   C3    119.430
   3   16   12   C3   C3   C3    108.126
  19   17   20   O2   C2   C3    120.168
   8   17   20   C2   C2   C3    119.480
   8   17   19   C2   C2   O2    120.352
  11   18   23   O3   Si   C3    179.456
  11   18   24   O3   Si   C3     90.326
  11   18   25   O3   Si   C3     90.013
  23   18   24   C3   Si   C3     90.218
  23   18   25   C3   Si   C3     89.443
  24   18   25   C3   Si   C3    179.661
  14   20   17   C3   C3   C2    119.434


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    9      0.026
   5    2    1   21    180.000
  12    2    1    3      0.026
  12    2    1    9    179.974
  12    2    1   21    180.000
  26    2    1    3      0.026
  26    2    1    9    179.974
  26    2    1   21    180.000
  11    3    1    2    179.974
  11    3    1    9      0.026
  11    3    1   21      0.026
  16    3    1    2      0.026
  16    3    1    9    179.974
  16    3    1   21    179.974
  22    3    1    2    179.974
  22    3    1    9      0.026
  22    3    1   21      0.026
   8    4    7    6    179.974
   8    4    7   14      0.026
   8    4    7   29    179.974
  15    4    7    6      0.026
  15    4    7   14    179.974
  15    4    7   29      0.026
  13    5    2    1    179.974
  13    5    2   12      0.026
  13    5    2   26      0.026
  27    5    2    1    179.974
  27    5    2   12      0.026
  27    5    2   26      0.026
   6    5    2    1      0.026
   6    5    2   12    179.974
   6    5    2   26    179.974
   7    6   10    9    179.974
  28    6   10    9      0.026
   5    6   10    9      0.026
   4    7    6   10    179.974
   4    7    6   28    179.974
   4    7    6    5      0.026
  14    7    6   10      0.026
  14    7    6   28      0.026
  14    7    6    5    179.974
  29    7    6   10      0.026
  29    7    6   28      0.026
  29    7    6    5    179.974
  17    8    4    7      0.026
  17    8    4   15    179.974
  10    9    1    2      0.026
  10    9    1    3    179.974
  10    9    1   21    179.974
   6   10    9    1      0.026
   1    3   11   18    179.974
  16    3   11   18      0.026
  22    3   11   18    179.974
  16   12    2    1      0.026
  16   12    2    5    179.974
  16   12    2   26    179.974
  15   13    5    2    179.974
  15   13    5   27    179.974
  15   13    5    6      0.026
  20   14    7    4      0.026
  20   14    7    6    179.974
  20   14    7   29    179.974
   4   15   13    5      0.026
  12   16    3    1      0.026
  12   16    3   11    179.974
  12   16    3   22    179.974
  19   17   20   14    179.974
   8   17   20   14      0.026
  23   18   11    3    179.974
  24   18   11    3      0.026
  25   18   11    3    179.974
  17   20   14    7      0.026
   3   16   12    2      0.026
  10    6    5    2      0.026
  10    6    5   13    179.974
  10    6    5   27      0.026
   7    6    5    2    179.974
   7    6    5   13      0.026
   7    6    5   27    179.974
  28    6    5    2      0.026
  28    6    5   13    179.974
  28    6    5   27      0.026
  13   15    4    7      0.026
  13   15    4    8    179.974
  20   17    8    4      0.026
  19   17    8    4    179.974


CHIRAL ATOMS
  19   17    8    4    179.974
  19   17    8    4    179.974
  19   17    8    4    179.974
  19   17    8    4    179.974
  19   17    8    4    179.974
  19   17    8    4    179.974