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Cholesterol cholest-5-en-3-ol
Cholesterol
cholest-5-en-3-ol ID: BBC/344
CAS:57-88-5
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](CCCC(C)C)C)C	
FORMULA: C27H46O
MASS: 386.6535
EXACT MASS: 386.3548661
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    4.0652     0.0000 
   C   3    4.9152     1.3876     0.0000 
   C   4    1.3375     3.5914     4.1012     0.0000 
   C   5    2.6643     1.4011     2.4138     2.3042     0.0000 
   C   6    2.3179     2.3750     2.7677     1.3335     1.3371     0.0000 
   C   7    1.3298     5.3703     6.1312     2.1459     3.9712     3.4118 
   C   8    4.7304     2.4016     1.3892     3.6283     2.7752     2.4125 
   C   9    1.3272     3.5865     4.7229     2.3071     2.3092     2.6750 
   C  10    3.5826     2.7623     2.4083     2.3514     2.3737     1.3877 
   C  11    2.3042     2.3645     3.6285     2.6643     1.3375     2.3200 
   C  12    2.1627     4.8037     5.0876     1.3361     3.5987     2.4350 
   C  13    4.9302     1.4470     2.4636     4.7629     2.4591     3.6870 
   C  14    2.1583     5.7361     6.2221     2.1544     4.4043     3.4683 
   C  15    6.3390     2.4739     1.4550     5.5561     3.7547     4.2227 
   C  16    2.3836     6.3990     7.2986     3.4570     5.0075     4.6579 
   C  17    1.3375     4.8716     5.9225     2.6750     3.5306     3.5419 
   C  18    6.3549     2.5128     2.8797     6.0719     3.7887     4.8876 
   C  19    6.9563     2.8912     2.5126     6.4027     4.2922     5.1018 
   C  20    3.5914     1.3375     2.7250     3.5844     1.3831     2.7196 
   O  21    8.2892     4.2240     3.7306     7.7157     5.6251     6.4040 
   C  22    4.6896     8.6951     9.6046     5.6909     7.3090     6.9398 
   C  23    3.5676     7.6298     8.4458     4.4422     6.2297     5.7289 
   C  24    2.7789     6.3751     7.4621     4.0784     5.0606     5.0638 
   C  25    5.8752     9.9245    10.7674     6.7562     8.5282     8.0506 
   C  26    7.0054    11.0050    11.9200     7.9752     9.6223     9.2430 
   C  27    7.1536    10.9985    12.0280     8.2677     9.6566     9.4595 
   C  28    8.1808    12.2187    13.0793     9.0658    10.8260    10.3633 
   H  29    2.4115     3.6701     3.7977     1.0781     2.6547     1.3350 
   H  30    2.5550     3.3490     3.4320     1.2276     2.4120     1.0749 
   H  31    1.5971     2.4683     3.3818     1.4718     1.0673     1.2209 
   H  32    2.4052     6.4098     7.0957     3.0149     5.0171     4.3376 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.7713     0.0000 
   C   9    2.4359     4.9204     0.0000 
   C  10    4.4874     1.4027     4.0626     0.0000 
   C  11    3.5964     4.1126     1.3308     3.5973     0.0000 
   C  12    2.1417     4.3129     3.4177     2.9125     3.9803     0.0000 
   C  13    6.2593     3.7326     4.0993     4.2091     2.7693     6.0520 
   C  14    1.3210     5.5737     3.4683     4.1872     4.4062     1.3277 
   C  15    7.5750     2.4545     6.0351     3.7385     4.8384     6.5203 
   C  16    1.3518     7.0543     3.0206     5.8083     4.3365     3.4513 
   C  17    1.5841     5.9301     1.3335     4.8702     2.6643     3.3388 
   C  18    7.6845     4.2689     5.5577     5.1087     4.2274     7.3120 
   C  19    8.2598     3.7741     6.3864     4.9209     5.0812     7.5118 
   C  20    4.9157     3.6250     2.7319     3.6190     1.4011     4.9121 
   O  21    9.5917     4.8667     7.7029     6.1152     6.3891     8.7948 
   C  22    3.5451     9.3156     5.2288     8.0254     6.5596     5.4088 
   C  23    2.3185     8.0690     4.3332     6.7505     5.6396     4.0789 
   C  24    2.3199     7.4645     2.7904     6.3608     4.0864     4.4380 
   C  25    4.6413    10.3780     6.5207     9.0425     7.8487     6.2775 
   C  26    5.8357    11.6035     7.5062    10.2907     8.8352     7.5739 
   C  27    6.1345    11.8637     7.4220    10.6177     8.7217     8.0739 
   C  28    6.9544    12.6834     8.7657    11.3390    10.0965     8.5353 
   H  29    3.0254     2.9947     3.3250     1.5989     3.4207     1.3214 
   H  30    3.2927     2.6367     3.3413     1.2499     3.2922     1.6870 
   H  31    2.9069     3.4375     1.4921     2.5991     1.2343     2.8070 
   H  32    1.0810     6.6144     3.4888     5.2681     4.6762     2.5505 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.8389     0.0000 
   C  15    2.8751     7.6736     0.0000 
   C  16    7.1002     2.3765     8.7188     0.0000 
   C  17    5.4320     2.8727     7.2851     1.7291     0.0000 
   C  18    1.4585     8.1926     2.4993     8.5549     6.8905     0.0000 
   C  19    2.5131     8.5568     1.4481     9.2786     7.7047     1.4501 
   C  20    1.3699     5.5750     3.6869     5.7305     4.0652     2.8270 
   O  21    3.7340     9.8677     2.4130    10.6095     9.0259     2.4169 
   C  22    9.3277     4.1233    11.0262     2.3074     3.8957    10.7862 
   C  23    8.3942     2.7874     9.8856     1.3206     3.0496     9.8449 
   C  24    6.8117     3.5654     8.8108     1.3361     1.5456     8.2630 
   C  25   10.6176     4.9515    12.2050     3.5322     5.1929    12.0751 
   C  26   11.5957     6.2529    13.3425     4.6236     6.1745    13.0532 
   C  27   11.4296     6.7952    13.4106     4.8129     6.1294    12.8725 
   C  28   12.8637     7.2080    14.5152     5.8197     7.4322    14.3222 
   H  29    5.0172     2.5904     5.2161     4.3750     3.7479     6.1771 
   H  30    4.7201     2.9390     4.8481     4.6339     3.8893     5.8479 
   H  31    3.4189     3.4278     4.7763     3.9519     2.5521     4.8073 
   H  32    7.3350     1.2745     8.5483     1.2807     2.4613     8.7546 

              C  19      C  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.7303     0.0000 
   O  21    1.3329     5.0181     0.0000 
   C  22   11.5655     7.9606    12.8937     0.0000 
   C  23   10.5193     7.0263    11.8521     1.3361     0.0000 
   C  24    9.1664     5.4673    10.4753     2.6747     2.3046     0.0000 
   C  25   12.8084     9.2481    14.1400     1.3410     2.3229     4.0157 
   C  26   13.8684    10.2343    15.1941     2.3163     3.5401     4.8229 
   C  27   13.8022    10.0968    15.1097     2.6721     4.0082     4.6357 
   C  28   15.0963    11.4975    16.4261     3.5378     4.6360     6.1289 
   H  29    6.2595     4.0353     7.5219     6.5152     5.2143     5.1150 
   H  30    5.9004     3.7945     7.1583     6.8101     5.5208     5.3058 
   H  31    5.3595     2.1536     6.6923     6.2574     5.1636     4.0973 
   H  32    9.2925     5.9952    10.6218     2.8597     1.5284     2.6018 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.3361     0.0000 
   C  27    2.3118     1.3308     0.0000 
   C  28    2.3131     1.3369     2.3098     0.0000 
   H  29    7.4813     8.7490     9.1456     9.7669     0.0000 
   H  30    7.8020     9.0597     9.4256    10.0943     0.3683     0.0000 
   H  31    7.4657     8.5728     8.6465     9.7666     2.1901     2.0847 
   H  32    3.7757     5.0443     5.5288     6.0718     3.7075     4.0264 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    3.9604     0.0000 



ATOMIC CHARGES
   C   1   -0.0070236817
   C   2    0.0113812507
   C   3   -0.0468620202
   C   4   -0.0226773332
   C   5   -0.0192337888
   C   6   -0.0215225010
   C   7   -0.0193483752
   C   8   -0.0348876600
   C   9   -0.0008985881
   C  10    0.0208627491
   C  11   -0.0039487315
   C  12   -0.0045397435
   C  13    0.0060321415
   C  14   -0.0042616754
   C  15    0.0545185412
   C  16   -0.0036528362
   C  17   -0.0006091429
   C  18    0.0335277140
   C  19    0.1560082984
   C  20    0.0037232866
   O  21   -0.2228001094
   C  22   -0.0000097407
   C  23   -0.0002998289
   C  24   -0.0003095691
   C  25   -0.0000001240
   C  26   -0.0000000005
   C  27    0.0000000000
   C  28    0.0000000000
   H  29    0.0315491457
   H  30    0.0315987716
   H  31    0.0318485045
   H  32    0.0318350468


BOND ANGLES
   4    1    7   C3   C3   C3    107.131
   4    1    9   C3   C3   C3    119.946
   4    1   17   C3   C3   C3    179.974
   7    1    9   C3   C3   C3    132.923
   7    1   17   C3   C3   C3     72.869
   9    1   17   C3   C3   C3     60.054
   3    2    5   C2   C3   C3    119.902
   5    2   13   C3   C3   C3    119.395
   5    2   20   C3   C3   C3     60.614
   3    2   13   C2   C3   C3    120.702
   3    2   20   C2   C3   C3    179.484
  13    2   20   C3   C3   C3     58.782
   2    3   15   C3   C2   C3    120.973
   2    3    8   C3   C2   C2    119.740
   8    3   15   C2   C2   C3    119.287
   1    4    6   C3   C3   C3    120.411
   1    4   12   C3   C3   C3    107.983
   1    4   29   C3   C3   HC    173.342
   6    4   12   C3   C3   C3    131.606
   6    4   29   C3   C3   HC     66.247
  12    4   29   C3   C3   HC     65.358
   2    5   11   C3   C3   C3    119.386
   2    5   31   C3   C3   HC    179.974
   2    5    6   C3   C3   C3    120.294
  11    5   31   C3   C3   HC     60.533
   6    5   11   C3   C3   C3    120.320
   6    5   31   C3   C3   HC     59.787
   4    6   10   C3   C3   C3    119.552
   4    6   30   C3   C3   HC     60.155
   4    6    5   C3   C3   C3    119.269
  10    6   30   C3   C3   HC     59.397
   5    6   10   C3   C3   C3    121.179
   5    6   30   C3   C3   HC    179.424
   1    7   14   C3   C3   C3    109.016
   1    7   16   C3   C3   C3    125.455
   1    7   32   C3   C3   HC    172.186
  14    7   16   C3   C3   C3    125.529
  14    7   32   C3   C3   HC     63.170
  16    7   32   C3   C3   HC     62.359
   3    8   10   C2   C2   C3    119.217
   1    9   11   C3   C3   C3    120.199
   6   10    8   C3   C3   C2    119.668
   5   11    9   C3   C3   C3    119.855
   4   12   14   C3   C3   C3    107.953
   2   13   18   C3   C3   C3    119.728
   7   14   12   C3   C3   C3    107.917
   3   15   19   C2   C3   C3    119.879
   7   16   23   C3   C3   C3    120.342
   7   16   24   C3   C3   C3    119.330
  23   16   24   C3   C3   C3    120.327
  13   18   19   C3   C3   C3    119.547
  18   19   21   C3   C3   O3    120.506
  15   19   18   C3   C3   C3    119.171
  15   19   21   C3   C3   O3    120.323
  23   22   25   C3   C3   C3    120.381
  16   23   22   C3   C3   C3    120.566
  22   25   26   C3   C3   C3    119.817
  25   26   27   C3   C3   C3    120.190
  25   26   28   C3   C3   C3    119.854
  27   26   28   C3   C3   C3    119.956


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


CHIRAL ATOMS
   3   15   19   21    179.974
   3   15   19   21    179.974
   3   15   19   21    179.974
   3   15   19   21    179.974
   3   15   19   21    179.974
   3   15   19   21    179.974
   3   15   19   21    179.974
   3   15   19   21    179.974