NP-MRD: Showing NP-Card for (2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0201845)

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Record Information

Version

2.0

Created at

2022-09-04 20:57:40 UTC

Updated at

2022-09-04 20:57:40 UTC

NP-MRD ID

NP0201845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Description

(2S,3S,3aR,4R,7R,8S,12S,13aR)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. (2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate is found in Euphorbia characias. Based on a literature review very few articles have been published on (2S,3S,3aR,4R,7R,8S,12S,13aR)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222572D          

 51 54  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    1.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    1.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 11 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 40 45  1  0  0  0  0
 46 36  1  6  0  0  0
 28 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

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   -5.7227    5.4028   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    5.5905   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8134    3.5313   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -1.3596   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -2.5848    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859   -1.7030   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -1.3661   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -0.8634   -2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.0074   -2.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
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 35 34  1  0
 34 33  1  0
 33 28  1  0
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 29 30  1  0
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 30 32  2  0
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 48 49  1  0
 49 50  1  0
 49 51  2  0
 47  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 36 34  1  0
 45 40  1  0
 18 13  1  0
 26 28  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 34 82  1  1
 33 80  1  0
 33 81  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 46 92  1  6
 36 86  1  1
 41 87  1  0
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 43 89  1  0
 44 90  1  0
 45 91  1  0
 47 93  1  6
 50 94  1  0
 50 95  1  0
 50 96  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  6
  7 57  1  0
  7 58  1  0
  7 59  1  0
  9 60  1  1
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
M  END


  Mrv1652309042222572D          

 51 54  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    1.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    1.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0664   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 36  1  6  0  0  0
 28 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0201845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)C[C@@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CN=C1)C(C)(C)\C=C\[C@H](C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H45NO11/c1-22-16-17-38(7,8)35(50-37(46)29-15-12-18-40-21-29)30(47-25(4)41)19-23(2)32(48-26(5)42)31-33(49-36(45)28-13-10-9-11-14-28)24(3)20-39(31,34(22)44)51-27(6)43/h9-18,21-22,24,30-33,35H,2,19-20H2,1,3-8H3/b17-16+/t22-,24-,30+,31-,32-,33-,35+,39+/m0/s1

> <INCHI_KEY>
QFVVHXVVJYGDMQ-TUEGUWBKSA-N

> <FORMULA>
C39H45NO11

> <MOLECULAR_WEIGHT>
703.785

> <EXACT_MASS>
703.299261273

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.80798740434778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,3aR,4R,7R,8S,12S,13aR)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
5.689247599666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.997945303200463

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398056067023133

> <JCHEM_POLAR_SURFACE_AREA>
161.46

> <JCHEM_REFRACTIVITY>
183.30879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,3aR,4R,7R,8S,12S,13aR)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.658   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.038   0.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.578   0.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.903  -0.606   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.005   0.470   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.624   1.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.141   2.379   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.726   3.038   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.656  -1.949   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.149  -1.568   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.565  -0.086   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.489   1.016   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.057   0.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.133  -0.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.625  -0.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.042   1.056   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.966   2.158   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.474   1.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.638  -3.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.158  -3.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.147  -4.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.295  -4.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.509  -5.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.969  -5.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.552  -7.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.645  -4.762   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.543  -5.838   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.891  -3.419   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.322  -4.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.798  -5.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.229  -6.504   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.843  -3.864   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.421  -3.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.531  -2.621   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.991  -2.602   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.451  -1.386   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.993   0.084   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.490   0.423   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.446  -0.709   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.032   1.893   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.530   2.231   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.072   3.702   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.116   4.834   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.618   4.495   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.076   3.025   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.909  -1.879   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.696  -0.555   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.620   0.547   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.036   2.030   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.961   3.132   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.529   2.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   46                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   36   28   47                                                  
CONECT   47   46    2   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,3AR,4R,7R,8S,12S,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₅NO₁₁

Average Mass

703.7850 Da

Monoisotopic Mass

703.29926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)C[C@@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CN=C1)C(C)(C)\C=C\[C@H](C)C2=O

InChI Identifier

InChI=1S/C39H45NO11/c1-22-16-17-38(7,8)35(50-37(46)29-15-12-18-40-21-29)30(47-25(4)41)19-23(2)32(48-26(5)42)31-33(49-36(45)28-13-10-9-11-14-28)24(3)20-39(31,34(22)44)51-27(6)43/h9-18,21-22,24,30-33,35H,2,19-20H2,1,3-8H3/b17-16+/t22-,24-,30+,31-,32-,33-,35+,39+/m0/s1

InChI Key

QFVVHXVVJYGDMQ-TUEGUWBKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia characias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163033122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0201845)

MOL for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D MOL for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D SDF for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D-SDF for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

PDB for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D PDB for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

SMILES for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

INCHI for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

Structure for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D Structure for NP0201845 ((2s,3s,3ar,4r,7r,8s,12s,13ar)-4,7,13a-tris(acetyloxy)-3-(benzoyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)