Sign In Join Free

Products Information

Mycophenolic Acid
Mycophenolic Acid ID: B184439
CAS:24280-93-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:c12c(c(c(c(c1O)C/C=C(/CCC(=O)O)\C)OC)C)COC2=O	
FORMULA: C17H20O6
MASS: 320.3371
EXACT MASS: 320.1259884
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7375     0.0000 
   C   3    0.7396     1.2843     0.0000 
   C   4    1.2833     1.4838     0.7468     0.0000 
   C   5    1.4801     1.2875     1.2864     0.7375     0.0000 
   C   6    1.2864     0.7504     1.4875     1.2822     0.7396     0.0000 
   C   7    0.7432     1.2003     1.3487     2.0016     2.2138     1.9092 
   O   8    1.1979     1.1977     1.9260     2.4519     2.4538     1.9385 
   C   9    1.1975     0.7432     1.9004     2.2158     2.0084     1.3666 
   C  10    1.9563     2.2213     1.2833     0.7375     1.2786     1.9560 
   C  11    2.5708     2.6774     1.9701     1.2875     1.4817     2.2213 
   C  12    5.1375     5.1937     4.5159     3.8542     3.9233     4.6264 
   O  13    1.3259     1.9207     1.6674     2.4062     2.7800     2.5918 
   C  14    3.2287     3.3956     2.5708     1.9588     2.2171     2.9567 
   O  15    5.1920     5.1417     4.6385     3.9265     3.8542     4.5063 
   O  16    1.2864     1.9609     0.7375     1.2822     1.9568     2.2250 
   O  17    2.2192     1.9637     1.9610     1.2771     0.7391     1.2792 
   C  18    4.5104     4.6325     3.8583     3.2329     3.3956     4.1229 
   C  19    3.8500     3.9233     3.2348     2.5667     2.6694     3.3905 
   O  20    5.7946     5.8911     5.1458     4.5146     4.6325     5.3450 
   C  21    1.9595     1.2885     2.2250     1.9568     1.2822     0.7375 
   C  22    3.3957     3.7071     2.6745     2.2233     2.6699     3.3937 
   C  23    2.6699     2.2270     2.5707     1.9581     1.2843     1.4766 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.7426     0.0000 
   C   9    1.2000     0.7377     0.0000 
   C  10    2.6284     3.1491     2.9516     0.0000 
   C  11    3.2839     3.7298     3.4203     0.7504     0.0000 
   C  12    5.8467     6.2894     5.9280     3.2385     2.5667     0.0000 
   O  13    0.7432     1.3254     1.9206     2.9074     3.6266     6.1406 
   C  14    3.9145     4.4100     4.1386     1.2875     0.7354     1.9637 
   O  15    5.9246     6.2911     5.8539     3.4064     2.6729     0.7458 
   O  16    1.6088     2.3175     2.4800     1.4750     2.2255     4.6284 
   O  17    2.9518     3.1551     2.6413     1.4750     1.2756     3.3956 
   C  18    5.2015     5.6839     5.3742     2.5750     1.9596     0.7391 
   C  19    4.5606     5.0045     4.6621     1.9653     1.2792     1.2875 
   O  20    6.4887     6.9628     6.6296     3.8625     3.2334     0.7426 
   C  21    2.4860     2.3255     1.6225     2.5608     2.6669     4.8562 
   C  22    4.0091     4.5933     4.4360     1.4859     1.2859     2.2291 
   C  23    3.3571     3.4084     2.7828     2.2208     1.9555     3.7050 

              O  13      C  14      O  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    4.1784     0.0000 
   O  15    6.2993     2.2270     0.0000 
   O  16    1.5838     2.6700     4.8625     0.0000 
   O  17    3.5141     1.9489     3.2320     2.5593     0.0000 
   C  18    5.4563     1.2875     1.2843     3.9224     2.9598     0.0000 
   C  19    4.8727     0.7391     1.4879     3.3932     2.2171     0.7426 
   O  20    6.7378     2.5750     1.2864     5.1920     4.1277     1.2875 
   C  21    3.2089     3.3855     4.6244     2.9625     1.4807     4.4405 
   C  22    4.1409     0.7500     2.6816     2.5625     2.5614     1.4900 
   C  23    3.9954     2.5577     3.3956     3.2269     0.7458     3.3918 

              C  19      O  20      C  21      C  22      C  23
              -------------------------------------------------------
   C  19    0.0000 
   O  20    1.9678     0.0000 
   C  21    3.6978     5.5937     0.0000 
   C  22    1.2879     2.6820     3.9170     0.0000 
   C  23    2.6669     4.4477     1.2792     3.2285     0.0000 



ATOMIC CHARGES
   C   1    0.1135484954
   C   2    0.0295747271
   C   3    0.2008778828
   C   4    0.0548503962
   C   5    0.1338673807
   C   6    0.0117318828
   C   7    0.3444582617
   O   8   -0.4403707001
   C   9    0.2354597549
   C  10    0.0579881951
   C  11   -0.0296478006
   C  12    0.3651912698
   O  13   -0.2447782754
   C  14   -0.0472763691
   O  15   -0.2456419443
   O  16   -0.2865812704
   O  17   -0.4719595874
   C  18    0.1183705550
   C  19    0.0335143339
   O  20   -0.2456419443
   C  21    0.0339873236
   C  22    0.0260395312
   C  23    0.2524379015


BOND ANGLES
   2    1    3  Car  Car  Car    120.792
   2    1    7  Car  Car   C2    108.311
   3    1    7  Car  Car   C2    130.897
   1    2    6  Car  Car  Car    119.655
   1    2    9  Car  Car   C3    107.949
   6    2    9  Car  Car   C3    132.395
   1    3    4  Car  Car  Car    119.392
   1    3   16  Car  Car   O3    121.110
   4    3   16  Car  Car   O3    119.498
   3    4    5  Car  Car  Car    120.143
   3    4   10  Car  Car   C3    119.673
   5    4   10  Car  Car   C3    120.184
   4    5   17  Car  Car   O3    119.746
   4    5    6  Car  Car  Car    120.466
   6    5   17  Car  Car   O3    119.789
   2    6   21  Car  Car   C3    119.982
   2    6    5  Car  Car  Car    119.553
   5    6   21  Car  Car   C3    120.466
   1    7    8  Car   C2   O3    107.461
   1    7   13  Car   C2   O2    126.260
   8    7   13   O3   C2   O2    126.279
   7    8    9   C2   O3   C3    108.324
   2    9    8  Car   C3   O3    107.954
   4   10   11  Car   C3   C2    119.834
  10   11   14   C3   C2   C2    120.110
  15   12   18 O.co2  Cac   C3    119.746
  18   12   20   C3  Cac O.co2    120.665
  15   12   20 O.co2  Cac O.co2    119.589
  11   14   19   C2   C2   C3    120.346
  11   14   22   C2   C2   C3    119.908
  19   14   22   C3   C2   C3    119.746
   5   17   23  Car   O3   C3    119.746
  12   18   19  Cac   C3   C3    120.665
  14   19   18   C2   C3   C3    120.665


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