Sign In Join Free

Products Information

(6a,11b,16a,17a)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxo androsta-1,4-diene-17-carboxylic acid
(6a,11b,16a,17a)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxo androsta-1,4-diene-17-carboxylic acid ID: API-9508
CAS:28416-82-2
Supplier:APIchem

Get a quote


SMILES:[C@]12([C@@]3([C@H]([C@H]4[C@@]([C@]([C@@H](C4)C)(C(=O)O)O)(C[C@@H]3O)C)C[C@@H](C1=CC(=O)C=C2)F)F)C	ChemMol.com
FORMULA: C21H26F2O5
MASS: 396.4249
EXACT MASS: 396.1748304
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.2316     0.0000 
   C   3    0.7432     1.4885     0.0000 
   C   4    0.7458     2.6850     1.2956     0.0000 
   C   5    1.9614     0.7459     1.2877     2.2280     0.0000 
   C   6    1.2792     1.2912     0.7439     1.4838     0.7442     0.0000 
   C   7    2.9665     0.7472     2.2255     3.3730     1.2116     1.9153 
   C   8    1.2879     1.3001     0.7417     1.9727     1.4963     1.2931 
   C   9    0.7468     2.6872     1.2875     1.2894     2.5751     1.9628 
   C  10    1.9720     0.7418     1.2877     2.5833     1.2870     1.4877 
   C  11    3.1606     1.2017     2.4608     3.4146     1.2045     1.9390 
   C  12    2.6318     1.1998     2.0042     2.7749     0.7392     1.3558 
   C  13    1.4807     1.9611     1.2894     1.2875     1.2777     0.7375 
   C  14    1.2822     2.5683     1.4875     0.7426     1.9544     1.2771 
   C  15    1.2864     3.4045     1.9673     0.7354     2.9634     2.2192 
   C  16    3.3580     1.1950     2.6232     3.8669     1.8541     2.4834 
   C  17    1.2833     3.4074     1.9612     1.4771     3.2320     2.5625 
   C  18    1.4801     3.7117     2.2233     1.2750     3.3929     2.6642 
   F  19    0.7375     1.9658     0.7458     0.7468     1.4813     0.7370 
   O  20    3.1466     1.3305     2.4627     3.7568     2.0762     2.5418 
   O  21    2.2197     4.4513     2.9629     1.9473     4.1199     3.3852 
   O  22    3.6908     1.4835     2.9529     4.0609     1.8461     2.5827 
   C  23    0.7510     2.1701     0.9077     1.4827     2.1571     1.6472 
   C  24    2.6819     0.7500     1.9661     3.2466     1.4959     1.9729 
   O  25    1.4917     1.9767     1.2859     2.2375     2.2360     1.9687 
   F  26    1.9619     3.2364     2.2333     1.2822     2.5662     1.9609 
   O  27    4.0951     1.9004     3.3573     4.5850     2.4905     3.1679 
   C  28    3.8804     1.9172     3.1916     4.0891     1.9189     2.6345 
   H  29    1.4766     0.7552     0.7334     1.9641     0.7546     0.7458 
   H  30    1.9636     1.4876     1.4927     1.9662     0.7417     0.7489 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0233     0.0000 
   C   9    3.4340     1.4859     0.0000 
   C  10    1.3588     0.7552     2.2409     0.0000 
   C  11    0.7455     2.4708     3.7403     1.9335     0.0000 
   C  12    1.2086     2.2249     3.2852     1.9005     0.7466     0.0000 
   C  13    2.4857     1.9686     2.2275     2.2251     2.3166     1.6020 
   C  14    3.1636     2.2292     1.9646     2.6761     3.0484     2.3405 
   C  15    4.1026     2.5743     1.4875     3.2434     4.1480     3.4981 
   C  16    0.7375     2.2199     3.7027     1.4668     1.4166     1.9459 
   C  17    4.1545     2.2255     0.7396     2.9805     4.4203     3.9142 
   C  18    4.4450     2.6728     1.2822     3.4072     4.5972     4.0047 
   F  19    2.6349     1.4875     1.4843     1.9665     2.6712     2.0505 
   O  20    1.2834     1.8888     3.3496     1.1776     2.0277     2.3966 
   O  21    5.1838     3.3964     1.9592     4.1373     5.3227     4.7131 
   O  22    0.7368     2.7536     4.1706     2.0628     0.8501     1.5787 
   C  23    2.9125     0.9246     0.5701     1.6789     3.2750     2.8897 
   C  24    0.8850     1.4926     2.9784     0.7375     1.6087     1.8647 
   O  25    2.6552     0.7396     1.2921     1.3001     3.1722     2.9633 
   F  26    3.7728     2.9750     2.5716     3.4051     3.5513     2.8108 
   O  27    1.2838     2.9590     4.4432     2.2045     1.7417     2.4164 
   C  28    1.3199     3.2022     4.4743     2.6306     0.7376     1.3230 
   H  29    1.4953     0.7418     1.9588     0.7421     1.8002     1.4859 
   H  30    1.8613     1.9772     2.6815     1.9672     1.5944     0.8661 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7391     0.0000 
   C  15    1.9596     1.2833     0.0000 
   C  16    3.1250     3.7591     4.5763     0.0000 
   C  17    2.6688     2.2197     1.2822     4.4413     0.0000 
   C  18    2.5625     1.9571     0.7396     4.8281     0.7375     0.0000 
   F  19    0.7432     0.7417     1.4822     3.1577     1.9563     1.9555 
   O  20    3.2558     3.7947     4.4208     0.7463     4.0842     4.5616 
   O  21    3.2209     2.5583     1.2750     5.5653     1.2822     0.7396 
   O  22    3.0753     3.7867     4.7949     0.9034     4.8898     5.1658 
   C  23    2.0830     2.0176     1.8918     3.1444     1.3070     1.8225 
   C  24    2.6790     3.2369     3.9334     0.7395     3.7179     4.1347 
   O  25    2.5753     2.6801     2.6841     2.7067     1.9705     2.5743 
   F  26    1.2885     0.7458     1.4771     4.4109     2.6666     2.2167 
   O  27    3.7674     4.4334     5.3012     0.7418     5.1821     5.5677 
   C  28    2.9205     3.6596     4.8165     1.7938     5.1478     5.2987 
   H  29    1.4833     1.9581     2.6699     1.9065     2.6665     2.9567 
   H  30    0.7385     1.4776     2.6711     2.5550     3.2316     3.2273 

              F  19      O  20      O  21      O  22      C  23      C  24
              ------------------------------------------------------------------
   F  19    0.0000 
   O  20    3.1139     0.0000 
   O  21    2.6636     5.2836     0.0000 
   O  22    3.3159     1.6457     5.9032     0.0000 
   C  23    1.3767     2.7795     2.5203     3.6485     0.0000 
   C  24    2.5754     0.5821     4.8678     1.4644     2.4155     0.0000 
   O  25    1.9672     2.2050     3.2384     3.3626     0.7924     1.9704 
   F  26    1.4875     4.5013     2.6568     4.3424     2.7118     3.9337 
   O  27    3.8643     1.2876     6.3055     0.9326     3.8834     1.4701 
   C  28    3.3547     2.5081     6.0170     0.9288     4.0126     2.1996 
   H  29    1.2807     1.8389     3.6963     2.2267     1.4751     1.2948 
   H  30    1.2876     2.8177     3.9135     2.3851     2.3949     2.2376 

              O  25      F  26      O  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   O  25    0.0000 
   F  26    3.4078     0.0000 
   O  27    3.4180     5.0553     0.0000 
   C  28    3.8938     4.0872     1.8203     0.0000 
   H  29    1.4814     2.6759     2.6339     2.5378     0.0000 
   H  30    2.6872     1.9602     3.1402     2.1820     1.2972     0.0000 




ATOMIC CHARGES
   C   1    0.0660387328
   C   2    0.0349355114
   C   3    0.1643527222
   C   4   -0.0034409046
   C   5   -0.0169645666
   C   6    0.0114510898
   C   7    0.2183679578
   C   8    0.1819902315
   C   9   -0.0170031047
   C  10    0.0382729951
   C  11    0.0383611676
   C  12   -0.0010418337
   C  13    0.0379863810
   C  14    0.1795746342
   C  15    0.0364949725
   C  16    0.3915852041
   C  17    0.0378131312
   C  18    0.1949004906
   F  19   -0.2370771934
   O  20   -0.2429448687
   O  21   -0.2866008640
   O  22   -0.2141344343
   C  23    0.0112492933
   C  24    0.0027770560
   O  25   -0.2203012952
   F  26   -0.2327805810
   O  27   -0.2429448687
   C  28    0.0030878480
   H  29    0.0342656690
   H  30    0.0317294267


BOND ANGLES
   3    1    4   C3   C3   C2    120.939
   3    1    9   C3   C3   C2    119.556
   3    1   23   C3   C3   C3     74.812
   4    1    9   C2   C3   C2    119.505
   4    1   23   C2   C3   C3    164.249
   9    1   23   C2   C3   C3     44.744
   7    2   10   C3   C3   C3    131.729
  10    2   24   C3   C3   C3     59.255
   5    2   10   C3   C3   C3    119.785
   7    2   24   C3   C3   C3     72.474
   5    2    7   C3   C3   C3    108.486
   5    2   24   C3   C3   C3    179.040
   1    3    6   C3   C3   C3    118.682
   1    3    8   C3   C3   C3    120.301
   1    3   19   C3   C3    F     59.376
   6    3    8   C3   C3   C3    121.017
   6    3   19   C3   C3    F     59.306
   8    3   19   C3   C3    F    179.677
   1    4   14   C3   C2   C3    118.951
   1    4   15   C3   C2   C2    120.546
  14    4   15   C3   C2   C2    120.503
   6    5   12   C3   C3   C3    132.111
   6    5   30   C3   C3   HC     60.527
   2    5    6   C3   C3   C3    120.108
  12    5   30   C3   C3   HC     71.583
   2    5   12   C3   C3   C3    107.781
   2    5   30   C3   C3   HC    179.364
   3    6    5   C3   C3   C3    119.835
   5    6   29   C3   C3   HC     60.852
   5    6   13   C3   C3   C3    119.148
   3    6   29   C3   C3   HC     58.983
   3    6   13   C3   C3   C3    121.017
  13    6   29   C3   C3   HC    179.974
   2    7   16   C3   C3  Cac    107.199
   2    7   22   C3   C3   O3    177.218
   2    7   11   C3   C3   C3    107.230
  16    7   22  Cac   C3   O3     75.583
  11    7   16   C3   C3  Cac    145.570
  11    7   22   C3   C3   O3     69.988
   3    8   10   C3   C3   C3    118.686
   3    8   25   C3   C3   O3    120.466
  10    8   25   C3   C3   O3    120.848
   1    9   17   C3   C2   C2    119.392
   2   10    8   C3   C3   C3    120.569
  12   11   28   C3   C3   C3    126.092
   7   11   12   C3   C3   C3    108.181
   7   11   28   C3   C3   C3    125.727
   5   12   11   C3   C3   C3    108.322
   6   13   14   C3   C3   C3    119.746
   4   14   13   C2   C3   C3    120.665
  13   14   26   C3   C3    F    120.383
   4   14   26   C2   C3    F    118.951
   4   15   18   C2   C2   C2    119.626
   7   16   20   C3  Cac O.co2    119.756
   7   16   27   C3  Cac O.co2    120.419
  20   16   27 O.co2  Cac O.co2    119.825
   9   17   18   C2   C2   C2    120.466
  17   18   21   C2   C2   O2    120.466
  15   18   17   C2   C2   C2    120.466
  15   18   21   C2   C2   O2    119.069


TORSION ANGLES
   7    2   10    8    179.974
  24    2   10    8    179.974
   5    2   10    8      0.026
   6    3    1    4      0.026
   6    3    1    9    179.974
   6    3    1   23    179.974
   8    3    1    4    179.974
   8    3    1    9      0.026
   8    3    1   23      0.026
  19    3    1    4      0.026
  19    3    1    9    179.974
  19    3    1   23    179.974
  14    4    1    3      0.026
  14    4    1    9    179.974
  14    4    1   23    179.974
  15    4    1    3    179.974
  15    4    1    9      0.026
  15    4    1   23      0.026
  12    5    6    3    179.974
  12    5    6   29    179.974
  12    5    6   13      0.026
  30    5    6    3    179.974
  30    5    6   29    179.974
  30    5    6   13      0.026
   2    5    6    3      0.026
   2    5    6   29      0.026
   2    5    6   13    179.974
   5    6    3    1    179.974
   5    6    3    8      0.026
   5    6    3   19    179.974
  29    6    3    1    179.974
  29    6    3    8      0.026
  29    6    3   19    179.974
  13    6    3    1      0.026
  13    6    3    8    179.974
  13    6    3   19      0.026
  16    7    2   10      0.026
  16    7    2   24      0.026
  16    7    2    5    179.974
  22    7    2   10    179.974
  22    7    2   24    179.974
  22    7    2    5      0.026
  11    7    2   10    179.974
  11    7    2   24    179.974
  11    7    2    5      0.026
  10    8    3    1    179.974
  10    8    3    6      0.026
  10    8    3   19    179.974
  25    8    3    1      0.026
  25    8    3    6    179.974
  25    8    3   19      0.026
  17    9    1    3    179.974
  17    9    1    4      0.026
  17    9    1   23    179.974
   2   10    8    3      0.026
   2   10    8   25    179.974
  28   11   12    5    179.974
   7   11   12    5      0.026
  11   12    5    6    179.974
  11   12    5   30    179.974
  11   12    5    2      0.026
   6   13   14    4      0.026
   6   13   14   26    179.974
  13   14    4    1      0.026
  13   14    4   15    179.974
  26   14    4    1    179.974
  26   14    4   15      0.026
  18   15    4    1      0.026
  18   15    4   14    179.974
   2    7   16   20      0.026
   2    7   16   27    179.974
  22    7   16   20    179.974
  22    7   16   27      0.026
  11    7   16   20    179.974
  11    7   16   27      0.026
  18   17    9    1      0.026
  21   18   17    9    179.974
  15   18   17    9      0.026
  17   18   15    4      0.026
  21   18   15    4    179.974
   5    6   13   14    179.974
   3    6   13   14      0.026
  29    6   13   14    180.000
   6    5    2   10      0.026
   6    5    2    7    179.974
   6    5    2   24      0.026
  12    5    2   10    179.974
  12    5    2    7      0.026
  12    5    2   24    179.974
  30    5    2   10    179.974
  30    5    2    7      0.026
  30    5    2   24    179.974
   2    7   11   12      0.026
   2    7   11   28    179.974
  16    7   11   12    179.974
  16    7   11   28      0.026
  22    7   11   12    179.974
  22    7   11   28      0.026


CHIRAL ATOMS
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026
  22    7   11   28      0.026