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Platifillin 12-hydroxy-1,2-dihydrosenecionan-11,16-dione
Platifillin
12-hydroxy-1,2-dihydrosenecionan-11,16-dione ID: BBC/506
CAS:480-78-4
Supplier:Aronis

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SMILES:[C@H]12N3CC[C@H]1OC(=O)/C(=C\C)/C[C@@H]([C@](C(=O)OC[C@H]2CC3)(O)C)C	
FORMULA: C18H27NO5
MASS: 337.4107
EXACT MASS: 337.1889230
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2641     0.0000 
   C   3    1.2640     2.1960     0.0000 
   C   4    2.1758     2.5164     1.2640     0.0000 
   C   5    2.5164     2.1758     2.1960     1.2641     0.0000 
   C   6    1.2772     2.2036     2.1911     3.3415     3.7935     0.0000 
   C   7    2.1911     2.5296     3.3415     4.3669     4.5462     1.2640 
   C   8    2.5296     2.1911     3.7935     4.5462     4.3669     2.1960 
   C   9    2.2036     3.3581     2.5296     3.7935     4.5620     1.2641 
   O  10    2.1960     3.3531     1.2641     2.1960     3.3531     2.5296 
   C  11    3.3356     4.3721     2.1761     2.5282     3.7923     3.7821 
   C  12    4.3721     5.5047     3.3314     3.7923     5.0564     4.5461 
   O  13    3.3630     4.3997     3.7936     5.0575     5.7988     2.1961 
   C  14    4.3997     5.5318     4.5620     5.7988     6.6985     3.3532 
   C  15    4.5673     5.8028     3.7923     4.5673     5.8028     4.3798 
   C  16    4.5709     5.8057     4.3798     5.5162     6.5758     3.7923 
   C  17    3.7923     5.0564     3.3314     4.3721     5.5047     3.3365 
   H  18    1.2641     2.5282     1.2525     2.5164     3.3356     1.2658 
   O  19    3.7935     4.5620     2.5296     2.2036     3.3581     4.5609 
   O  20    5.5253     6.5834     5.7953     7.0426     7.9001     4.3798 
   O  21    5.5447     6.8049     5.1267     6.1301     7.2898     4.9195 
   C  22    5.7933     7.0089     5.6437     6.7748     7.8397     4.9224 
   C  23    2.5282     3.7923     2.1761     3.3356     4.3721     2.1838 
   C  24    5.5162     6.5758     4.3798     4.5709     5.8057     5.7953 
   C  25    5.7837     6.6811     4.5461     4.3798     5.5107     6.3117 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2641     0.0000 
   C   9    2.1960     3.3531     0.0000 
   O  10    3.7935     4.5620     2.1911     0.0000 
   C  11    5.0459     5.7837     3.3372     1.2525     0.0000 
   C  12    5.7837     6.6811     3.7821     2.1761     1.2641     0.0000 
   O  13    2.5512     3.8153     1.2640     3.3416     4.3670     4.5398 
   C  14    3.8153     5.0794     2.1961     3.7936     4.5526     4.3670 
   C  15    5.5162     6.5758     3.3456     2.5282     2.1960     1.2640 
   C  16    4.5673     5.8028     2.5282     3.3456     3.7935     3.3415 
   C  17    4.3798     5.5107     2.1838     2.1761     2.5164     2.1758 
   H  18    2.5296     3.3456     1.2772     1.2640     2.5164     3.3356 
   O  19    5.7932     6.3231     4.3822     2.1911     1.2658     2.1838 
   O  20    4.5709     5.8057     3.3456     5.0592     5.7932     5.5078 
   O  21    5.7819     6.9995     3.6690     3.9424     4.0050     3.1725 
   C  22    5.5415     6.8023     3.6729     4.5947     4.9355     4.2876 
   C  23    3.3456     4.3798     1.2658     1.2525     2.1758     2.5164 
   C  24    7.0426     7.9001     5.0592     3.3456     2.2036     1.2772 
   C  25    7.5755     8.2810     5.7857     3.7821     2.5296     2.1911 

              O  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.2641     0.0000 
   C  15    3.7820     3.3372     0.0000 
   C  16    2.1761     1.2524     2.1911     0.0000 
   C  17    2.5182     2.1912     1.2640     1.2772     0.0000 
   H  18    2.5412     3.3630     3.3531     3.3581     2.5282     0.0000 
   O  19    5.5078     5.7932     3.3456     5.0592     3.7821     3.3415 
   O  20    2.1838     1.2657     4.3822     2.1911     3.3566     4.5730 
   O  21    3.4285     2.4161     1.9105     1.2525     1.7974     4.2869 
   C  22    3.0055     1.7653     3.0362     1.2640     2.4594     4.6038 
   C  23    2.1912     2.5412     2.1960     2.2036     1.2641     1.2641 
   C  24    5.7856     5.5052     2.1911     4.3822     3.3415     4.5620 
   C  25    6.6744     6.5580     3.3415     5.5078     4.3669     5.0459 

              O  19      O  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    7.0427     0.0000 
   O  21    5.2178     3.0148     0.0000 
   C  22    6.1914     1.8917     1.2641     0.0000 
   C  23    3.3372     3.8068     3.0341     3.4676     0.0000 
   C  24    2.5282     6.5733     3.9158     5.1421     3.7935     0.0000 
   C  25    2.1761     7.6882     5.1493     6.3540     4.5462     1.2640 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   C   1    0.0669862623
   N   2   -0.2749273735
   C   3    0.1800143041
   C   4    0.0619648504
   C   5    0.0756382875
   C   6    0.0583186693
   C   7    0.0221426886
   C   8    0.0720280552
   C   9    0.2095453095
   O  10   -0.4483538546
   C  11    0.3367757204
   C  12    0.0492439261
   O  13   -0.4468032614
   C  14    0.3446793071
   C  15    0.0355838651
   C  16    0.2150046877
   C  17    0.0430764456
   H  18    0.0511025436
   O  19   -0.2452636830
   O  20   -0.2473881471
   O  21   -0.2142667668
   C  22    0.0445346941
   C  23    0.0034474128
   C  24   -0.0236563012
   C  25    0.0305723583


BOND ANGLES
   2    1    6   N3   C3   C3    120.255
   2    1    3   N3   C3   C3    120.605
   2    1   18   N3   C3   HC    179.974
   3    1    6   C3   C3   C3    119.140
   6    1   18   C3   C3   HC     59.745
   3    1   18   C3   C3   HC     59.395
   1    2    5   C3   N3   C3     90.000
   1    2    8   C3   N3   C3     90.000
   5    2    8   C3   N3   C3    179.974
   1    3    4   C3   C3   C3    118.791
   1    3   10   C3   C3   O3    120.605
   4    3   10   C3   C3   O3    120.605
   3    4    5   C3   C3   C3    120.605
   2    5    4   N3   C3   C3     90.000
   1    6    7   C3   C3   C3    119.140
   1    6    9   C3   C3   C3    120.255
   7    6    9   C3   C3   C3    120.605
   6    7    8   C3   C3   C3    120.605
   2    8    7   N3   C3   C3     90.000
   6    9   13   C3   C3   O3    120.608
   3   10   11   C3   O3   C2    119.703
  10   11   12   O3   C2   C2    119.703
  10   11   19   O3   C2   O2    120.937
  12   11   19   C2   C2   O2    119.360
  11   12   15   C2   C2   C3    120.605
  11   12   24   C2   C2   C2    120.255
  15   12   24   C3   C2   C2    119.140
   9   13   14   C3   O3   C2    120.608
  13   14   16   O3   C2   C3    119.699
  13   14   20   O3   C2   O2    119.356
  16   14   20   C3   C2   O2    120.945
  12   15   17   C2   C3   C3    118.791
  14   16   17   C2   C3   C3    120.046
  14   16   21   C2   C3   O3    149.402
  14   16   22   C2   C3   C3     89.094
  17   16   21   C3   C3   O3     90.552
  17   16   22   C3   C3   C3    150.860
  21   16   22   O3   C3   C3     60.307
  15   17   16   C3   C3   C3    119.140
  15   17   23   C3   C3   C3    120.605
  16   17   23   C3   C3   C3    120.255
  12   24   25   C2   C2   C3    119.140


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


CHIRAL ATOMS
  22   16   17   23    179.974
  22   16   17   23    179.974
  22   16   17   23    179.974
  22   16   17   23    179.974
  22   16   17   23    179.974
  22   16   17   23    179.974