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beta-Sitosterol stigmast-5-en-3-ol
beta-Sitosterol
stigmast-5-en-3-ol ID: BBC/449
CAS:83-46-5
Supplier:Aronis

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SMILES:[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C	
FORMULA: C29H50O
MASS: 414.7067
EXACT MASS: 414.3861662
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    3.9440     0.0000 
   C   3    4.7643     1.3416     0.0000 
   C   4    1.3250     3.4688     3.9524     0.0000 
   C   5    2.6363     1.3077     2.3019     2.2791     0.0000 
   C   6    2.2875     2.2791     2.6447     1.3077     1.3328     0.0000 
   C   7    1.3299     5.2475     5.9776     2.1359     3.9433     3.3795 
   C   8    4.5748     2.2729     1.2911     3.4890     2.6417     2.2875 
   C   9    1.3077     3.5016     4.6037     2.2875     2.3019     2.6584 
   C  10    3.4905     2.6300     2.2793     2.2766     2.2911     1.3125 
   C  11    2.2791     2.2875     3.5180     2.6363     1.3250     2.3019 
   C  12    2.1359     4.6831     4.9466     1.3299     3.5715     2.4116 
   C  13    4.7630     1.3474     2.3247     4.5750     2.2959     3.5138 
   C  14    2.1425     5.6016     6.0617     2.1425     4.3671     3.4305 
   C  15    6.0853     2.3355     1.3536     5.3060     3.5347     3.9983 
   C  16    2.6395     6.5736     7.2958     3.4000     5.2679     4.6790 
   C  17    3.1751     6.8656     7.3622     3.4292     5.6059     4.7267 
   C  18    4.4740     8.1995     8.6739     4.7563     6.9396     6.0471 
   C  19    1.3262     4.8618     5.8578     2.6464     3.5944     3.5486 
   C  20    5.2828     8.7139     8.9992     5.2534     7.5239     6.4647 
   C  21    6.0772     2.3375     2.6951     5.7802     3.5261     4.6166 
   C  22    6.6245     2.6808     2.3377     6.0732     3.9883     4.7995 
   C  23    3.4844     1.3293     2.6709     3.4844     1.3200     2.6528 
   C  24    6.3675     9.9522    10.2919     6.4835     8.7322     7.7268 
   O  25    7.9553     4.0116     3.5487     7.3845     5.3191     6.0994 
   C  26    4.3186     7.4952     7.7106     4.0726     6.3511     5.2249 
   C  27    3.9317     7.8751     8.6187     4.7192     6.5676     6.0022 
   C  28    6.4843    10.2880    10.7835     6.8599     9.0152     8.1547 
   C  29    7.5736    11.0045    11.2318     7.5531     9.8277     8.7429 
   C  30    3.0190     6.4360     6.8173     2.9673     5.2244     4.2197 
   H  31    2.6464     3.6213     3.6290     1.3262     2.7704     1.4386 
   H  32    1.7587     5.4723     6.4339     3.0166     4.1929     4.0420 
   H  33    1.2770     2.6682     3.5556     1.3361     1.3607     1.3875 
   H  34    2.7077     6.5312     7.4545     3.8451     5.2423     4.9831 
   H  35    3.5301     1.3272     1.2931     2.6596     1.3708     1.3519 
   H  36    6.1152     9.1916     9.2914     5.8239     8.0927     6.9125 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.6212     0.0000 
   C   9    2.4116     4.7750     0.0000 
   C  10    4.4045     1.3307     3.9709     0.0000 
   C  11    3.5715     3.9667     1.3328     3.5000     0.0000 
   C  12    2.1084     4.2030     3.3795     2.8741     3.9433     0.0000 
   C  13    6.0928     3.5000     3.9836     3.9774     2.6508     5.8590 
   C  14    1.3035     5.4361     3.4305     4.1207     4.3671     1.3035 
   C  15    7.3193     2.2964     5.8136     3.5220     4.6229     6.2805 
   C  16    1.3283     6.8839     3.5605     5.6262     4.8122     3.0122 
   C  17    1.9501     6.7269     4.3559     5.4051     5.4542     2.5443 
   C  18    3.1924     7.9895     5.5982     6.6604     6.7492     3.7865 
   C  19    1.4468     5.8186     1.4386     4.7958     2.7704     3.2310 
   C  20    4.1238     8.1530     6.5125     6.8336     7.5444     4.0637 
   C  21    7.4065     3.9862     5.3273     4.7995     3.9945     7.0179 
   C  22    7.9268     3.5253     6.0894     4.6166     4.7861     7.1899 
   C  23    4.8087     3.4959     2.6528     3.4999     1.3200     4.8087 
   C  24    5.1195     9.4711     7.5308     8.1482     8.6464     5.3461 
   O  25    9.2569     4.6167     7.4007     5.8087     6.0868     8.4710 
   C  26    3.3468     6.8336     5.6074     5.5196     6.5116     2.8135 
   C  27    2.6447     8.1973     4.7284     6.9272     6.0267     4.2231 
   C  28    5.1642    10.0870     7.5128     8.7566     8.7327     5.8860 
   C  29    6.3710    10.3172     8.7783     9.0191     9.8434     6.3323 
   C  30    2.0198     6.0956     4.2925     4.7656     5.2539     1.8941 
   H  31    3.2310     2.7744     3.5486     1.4443     3.5944     1.4468 
   H  32    1.3314     6.3273     2.0703     5.2440     3.4020     3.3661 
   H  33    2.5946     3.5550     1.2709     2.7000     1.3027     2.6416 
   H  34    1.7978     7.2677     3.1429     6.1177     4.4753     3.8848 
   H  35    4.7048     1.2709     3.5550     1.3046     2.6958     3.6825 
   H  36    5.0991     8.3088     7.4001     7.0391     8.3049     4.5240 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.6456     0.0000 
   C  15    2.6875     7.4127     0.0000 
   C  16    7.3868     1.7734     8.6409     0.0000 
   C  17    7.8576     1.3019     8.7137     1.3384     0.0000 
   C  18    9.1861     2.6168    10.0227     2.1829     1.3342     0.0000 
   C  19    5.4207     2.7291     7.1278     2.2675     3.3032     4.4178 
   C  20    9.8152     3.1896    10.3196     3.3664     2.1829     1.3384 
   C  21    1.3437     7.8918     2.3334     8.7102     9.1300    10.4629 
   C  22    2.2974     8.2154     1.3648     9.2536     9.4990    10.8289 
   C  23    1.3308     5.4583     3.5433     6.0854     6.6261     7.9444 
   C  24   11.0101     4.3656    11.6202     4.1239     3.1925     1.9501 
   O  25    3.5163     9.5248     2.3213    10.5840    10.8132    12.1406 
   C  26    8.6467     2.1776     9.0200     3.0105     1.6727     1.8055 
   C  27    8.6403     2.9273     9.9627     1.3236     1.9552     1.8897 
   C  28   11.2359     4.7245    12.1324     3.9574     3.4308     2.1098 
   C  29   12.1207     5.4971    12.5327     5.4448     4.4225     3.2620 
   C  30    7.5116     0.8869     8.1596     1.9175     0.7932     1.8972 
   H  31    4.9131     2.7291     4.9279     4.3432     3.9906     5.2251 
   H  32    6.0520     2.6213     7.7197     1.7737     2.9480     3.9556 
   H  33    3.5245     3.1630     4.8496     3.9140     4.3383     5.6635 
   H  34    7.1257     2.8396     8.7565     1.3238     2.6622     3.3585 
   H  35    2.6740     4.7715     2.6467     6.0165     6.0711     7.3857 
   H  36   10.3829     3.9731    10.5609     4.5462     3.2575     2.6507 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.4830     0.0000 
   C  21    6.7643    11.0334     0.0000 
   C  22    7.4942    11.2535     1.3125     0.0000 
   C  23    4.0900     8.6466     2.6745     3.5163     0.0000 
   C  24    6.3679     1.3285    12.2552    12.5251     9.8037     0.0000 
   O  25    8.8134    12.5329     2.2875     1.3308     4.7951    13.8147 
   C  26    4.7871     1.3307     9.8279     9.9877     7.5321     2.6591 
   C  27    3.3320     3.2277     9.9733    10.5559     7.3243     3.5515 
   C  28    6.2089     2.3102    12.5294    12.9291     9.9686     1.3292 
   C  29    7.6670     2.3084    13.3303    13.5130    10.9548     1.3500 
   C  30    3.4642     2.3083     8.7428     9.0190     6.3386     3.5162 
   H  31    3.9584     5.3981     5.9357     5.9371     4.0900     6.7084 
   H  32    0.6317     5.0958     7.3956     8.1152     4.7214     5.8974 
   H  33    2.3102     6.3524     4.8206     5.3482     2.2965     7.5086 
   H  34    1.7050     4.6250     8.4693     9.1828     5.7950     5.2296 
   H  35    4.6948     7.7450     3.5334     3.5155     2.3319     9.0271 
   H  36    6.5209     1.3215    11.5291    11.6055     9.3014     1.9624 

              O  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   O  25    0.0000 
   C  26   11.2536     0.0000 
   C  27   11.8867     3.4094     0.0000 
   C  28   14.2440     3.5220     3.0069     0.0000 
   C  29   14.7771     3.5253     4.8989     2.3227     0.0000 
   C  30   10.3172     1.3308     2.7375     3.9920     4.6167     0.0000 
   H  31    7.1776     4.0924     5.6085     7.3162     7.6065     3.3282 
   H  32    9.4366     4.5277     2.7336     5.6582     7.2174     3.2407 
   H  33    6.6790     5.2630     5.2086     7.7128     8.6602     4.0455 
   H  34   10.5059     4.3337     1.8078     4.8098     6.5759     3.1930 
   H  35    4.7884     6.4727     7.3401     9.4950     9.9979     5.5380 
   H  36   12.8387     1.7975     4.5390     3.2561     2.1162     3.1099 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.2830     0.0000 
   H  33    2.4080     2.8783     0.0000 
   H  34    5.0173     1.0740     3.9069     0.0000 
   H  35    2.4381     5.2431     2.3889     6.2360     0.0000 
   H  36    5.6684     6.2033     7.0471     5.8454     8.0987     0.0000 




ATOMIC CHARGES
   C   1   -0.0072939701
   C   2    0.0113812507
   C   3   -0.0468620202
   C   4   -0.0226865097
   C   5   -0.0192337898
   C   6   -0.0215226197
   C   7   -0.0227276771
   C   8   -0.0348876600
   C   9   -0.0009078730
   C  10    0.0208627486
   C  11   -0.0039488526
   C  12   -0.0045493990
   C  13    0.0060321415
   C  14   -0.0045502726
   C  15    0.0545185412
   C  16   -0.0224833986
   C  17   -0.0045316982
   C  18   -0.0042523857
   C  19   -0.0006185489
   C  20   -0.0190854624
   C  21    0.0335277140
   C  22    0.1560082984
   C  23    0.0037232866
   C  24   -0.0036439002
   O  25   -0.2228001094
   C  26   -0.0039337719
   C  27   -0.0045412352
   C  28   -0.0003094489
   C  29   -0.0003094489
   C  30   -0.0003191751
   H  31    0.0315490313
   H  32    0.0315481813
   H  33    0.0315987711
   H  34    0.0315568253
   H  35    0.0318485045
   H  36    0.0318439328


BOND ANGLES
   4    1    7   C3   C3   C3    107.130
   4    1    9   C3   C3   C3    120.652
   4    1   19   C3   C3   C3    173.140
   7    1    9   C3   C3   C3    132.218
   7    1   19   C3   C3   C3     66.011
   9    1   19   C3   C3   C3     66.208
   3    2    5   C2   C3   C3    120.652
   5    2   13   C3   C3   C3    119.691
   5    2   23   C3   C3   C3     60.068
   3    2   13   C2   C3   C3    119.657
   3    2   23   C2   C3   C3    179.280
  13    2   23   C3   C3   C3     59.623
   2    3   15   C3   C2   C3    120.117
   2    3    8   C3   C2   C2    119.380
   8    3   15   C2   C2   C3    120.503
   1    4    6   C3   C3   C3    120.652
   1    4   12   C3   C3   C3    107.130
   1    4   31   C3   C3   HC    173.140
   6    4   12   C3   C3   C3    132.218
   6    4   31   C3   C3   HC     66.208
  12    4   31   C3   C3   HC     66.011
   2    5   11   C3   C3   C3    120.652
   2    5   35   C3   C3   HC     59.348
   2    5    6   C3   C3   C3    119.334
  11    5   35   C3   C3   HC    179.974
   6    5   11   C3   C3   C3    120.014
   6    5   35   C3   C3   HC     59.986
   4    6   10   C3   C3   C3    120.652
   4    6   33   C3   C3   HC     59.348
   4    6    5   C3   C3   C3    119.334
  10    6   33   C3   C3   HC    179.974
   5    6   10   C3   C3   C3    120.014
   5    6   33   C3   C3   HC     59.986
   1    7   14   C3   C3   C3    108.894
   1    7   16   C3   C3   C3    166.383
   1    7   32   C3   C3   HC     82.730
  14    7   16   C3   C3   C3     84.723
  14    7   32   C3   C3   HC    168.375
  16    7   32   C3   C3   HC     83.652
   3    8   10   C2   C2   C3    120.762
   1    9   11   C3   C3   C3    119.334
   6   10    8   C3   C3   C2    119.858
   5   11    9   C3   C3   C3    120.014
   4   12   14   C3   C3   C3    108.894
   2   13   21   C3   C3   C3    120.596
   7   14   12   C3   C3   C3    107.952
   3   15   22   C2   C3   C3    118.619
   7   16   17   C3   C3   C3     93.982
   7   16   27   C3   C3   C3    171.496
   7   16   34   C3   C3   HC     85.359
  17   16   27   C3   C3   C3     94.522
  17   16   34   C3   C3   HC    179.341
  27   16   34   C3   C3   HC     86.136
  16   17   18   C3   C3   C3    109.521
  17   18   20   C3   C3   C3    109.521
  18   20   24   C3   C3   C3     93.980
  18   20   26   C3   C3   C3     85.129
  18   20   36   C3   C3   HC    170.463
  24   20   26   C3   C3   C3    179.109
  24   20   36   C3   C3   HC     95.556
  26   20   36   C3   C3   HC     85.335
  13   21   22   C3   C3   C3    119.748
  21   22   25   C3   C3   O3    119.855
  15   22   21   C3   C3   C3    121.264
  15   22   25   C3   C3   O3    118.881
  20   24   28   C3   C3   C3    120.749
  20   24   29   C3   C3   C3    119.045
  28   24   29   C3   C3   C3    120.206
  20   26   30   C3   C3   C3    120.287


TORSION ANGLES
   3    2    5   11    179.974
   3    2    5   35      0.026
   3    2    5    6      0.026
  13    2    5   11      0.026
  13    2    5   35    179.974
  13    2    5    6    179.974
  23    2    5   11      0.026
  23    2    5   35    179.974
  23    2    5    6    179.974
  15    3    2    5    179.974
  15    3    2   13      0.026
  15    3    2   23      0.026
   8    3    2    5      0.026
   8    3    2   13    179.974
   8    3    2   23    179.974
   6    4    1    7    179.974
   6    4    1    9      0.026
   6    4    1   19    179.974
  12    4    1    7      0.026
  12    4    1    9    179.974
  12    4    1   19      0.026
  31    4    1    7      0.026
  31    4    1    9    179.974
  31    4    1   19      0.026
   2    5   11    9    179.974
  35    5   11    9    180.000
   6    5   11    9      0.026
  10    6    4    1    179.974
  10    6    4   12      0.026
  10    6    4   31      0.026
  33    6    4    1      0.026
  33    6    4   12    179.974
  33    6    4   31    179.974
   5    6    4    1      0.026
   5    6    4   12    179.974
   5    6    4   31    179.974
  14    7    1    4      0.026
  14    7    1    9    179.974
  14    7    1   19    179.974
  16    7    1    4    179.974
  16    7    1    9      0.026
  16    7    1   19      0.026
  32    7    1    4    179.974
  32    7    1    9      0.026
  32    7    1   19      0.026
   3    8   10    6      0.026
  11    9    1    4      0.026
  11    9    1    7    179.974
  11    9    1   19    179.974
   8   10    6    4    179.974
   8   10    6   33    180.000
   8   10    6    5      0.026
   5   11    9    1      0.026
  14   12    4    1      0.026
  14   12    4    6    179.974
  14   12    4   31    179.974
  21   13    2    5    179.974
  21   13    2    3      0.026
  21   13    2   23    179.974
  12   14    7    1      0.026
  12   14    7   16    179.974
  12   14    7   32    179.974
  22   15    3    2      0.026
  22   15    3    8    179.974
  17   16    7    1    179.974
  17   16    7   14      0.026
  17   16    7   32    179.974
  27   16    7    1      0.026
  27   16    7   14    179.974
  27   16    7   32      0.026
  34   16    7    1      0.026
  34   16    7   14    179.974
  34   16    7   32      0.026
  18   17   16    7    179.974
  18   17   16   27      0.026
  18   17   16   34    179.974
  20   18   17   16    179.974
  24   20   18   17    179.974
  26   20   18   17      0.026
  36   20   18   17      0.026
  22   21   13    2      0.026
  25   22   21   13    179.974
  15   22   21   13      0.026
  28   24   20   18      0.026
  28   24   20   26      0.026
  28   24   20   36    179.974
  29   24   20   18    179.974
  29   24   20   26    179.974
  29   24   20   36      0.026
  30   26   20   18      0.026
  30   26   20   24      0.026
  30   26   20   36    179.974
   7   14   12    4      0.026
   4    6    5    2    179.974
   4    6    5   11      0.026
   4    6    5   35    179.974
  10    6    5    2      0.026
  10    6    5   11    179.974
  10    6    5   35      0.026
  33    6    5    2    179.974
  33    6    5   11      0.026
  33    6    5   35    179.974
  10    8    3    2      0.026
  10    8    3   15    179.974
  21   22   15    3      0.026
  25   22   15    3    179.974


CHIRAL ATOMS
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974
  25   22   15    3    179.974