NP-MRD: Showing NP-Card for n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid (NP0280767)

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Record Information

Version

2.0

Created at

2022-09-09 06:44:31 UTC

Updated at

2022-09-09 06:44:31 UTC

NP-MRD ID

NP0280767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid

Description

N-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadec-3-en-6-yl]benzenecarboximidic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid is found in Buxus sempervirens. N-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadec-3-en-6-yl]benzenecarboximidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501332D          

 48 52  0  0  0  0            999 V2000
   -1.6986   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -2.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -4.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0226   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -1.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5824   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8653    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9622   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0175   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    6.1945    2.3656   -3.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.9335   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    1.9218   -4.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    1.5303   -2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    1.1185   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.7702   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3489    1.9589    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9591    0.8484    0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1439    1.9500    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -0.0635    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2712    0.6386   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4323   -0.7362    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.7268   -0.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0426   -0.2806   -2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -0.9948   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -0.5569   -4.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -2.0484   -2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -0.8652   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.8604    0.3983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6900   -2.3558    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    0.1651    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -0.1869    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3731   -1.4601    0.6678 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3565   -0.0915   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8045    1.9480    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0078    1.3507    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9520    0.2772    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7924    2.8011    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8845   -0.2088    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8291   -1.0548   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0
 17 23  1  0
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  9  8  1  0
  8 32  1  0
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 35 36  1  0
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 36 38  2  0
 34 39  1  0
 39 40  1  0
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 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 39  6  1  0
  6  7  1  1
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 23 24  1  0
 24 25  1  0
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 25 27  2  0
 18 20  1  0
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 20 22  1  0
 15 17  1  0
 48 43  1  0
 15 29  1  0
 12 11  1  0
  6  8  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 18 72  1  6
 17 71  1  6
 23 82  1  1
 28 86  1  0
 28 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 11 62  1  6
 10 60  1  0
 10 61  1  0
  9 58  1  0
  9 59  1  0
  8 57  1  6
 31 91  1  0
 31 92  1  0
 12 63  1  1
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
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 16 69  1  0
 16 70  1  0
 33 93  1  0
 34 94  1  1
 37 95  1  0
 37 96  1  0
 37 97  1  0
 39 98  1  6
 40 99  1  0
 44100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  5 52  1  0
  5 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 26 83  1  0
 26 84  1  0
 26 85  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
M  END


  Mrv1533004181501332D          

 48 52  0  0  0  0            999 V2000
   -1.6986   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -2.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -4.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -1.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5824   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1C(CC2(C)C3CCC4C(CC3CCC12C)=CC(OC(C)=O)C(NC(=O)C1=CC=CC=C1)C4(C)COC(C)=O)OC(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H56N2O7/c1-23(41(8)9)34-33(48-26(4)44)21-39(7)31-16-15-30-29(19-28(31)17-18-38(34,39)6)20-32(47-25(3)43)35(37(30,5)22-46-24(2)42)40-36(45)27-13-11-10-12-14-27/h10-14,20,23,28,30-35H,15-19,21-22H2,1-9H3,(H,40,45)

> <INCHI_KEY>
DFNQUEFMFPLIEF-UHFFFAOYSA-N

> <FORMULA>
C39H56N2O7

> <MOLECULAR_WEIGHT>
664.884

> <EXACT_MASS>
664.408752151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.89162536119414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5,14-bis(acetyloxy)-6-benzamido-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-7-yl]methyl acetate

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
4.614732898666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.048271976432073

> <JCHEM_PKA_STRONGEST_BASIC>
10.068883406174423

> <JCHEM_POLAR_SURFACE_AREA>
111.24

> <JCHEM_REFRACTIVITY>
183.76149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,14-bis(acetyloxy)-6-benzamido-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-7-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -3.171  -4.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.740  -5.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.531  -4.529   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.593  -2.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.852  -2.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.806  -3.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.522  -2.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.343  -3.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.997  -2.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.495  -2.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.708  -2.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -4.500   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.065  -5.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.391  -4.474   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.732  -5.230   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.748  -6.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.089  -7.527   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.422  -7.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.376  -2.934   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.701  -2.150   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.043  -2.907   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.058  -4.447   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.369  -2.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.353  -0.584   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.679   0.200   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.020  -0.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.036  -2.097   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.710  -2.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.034  -2.177   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.744  -0.810   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.298  -0.825   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.758  -0.786   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.021   0.566   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.482   0.604   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.824   1.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.530  -5.473   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.025  -5.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.170  -6.426   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.633  -6.326   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.951  -4.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.033  -6.130   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.874  -2.135   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.774  -0.599   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.055   0.256   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.394   0.084   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.518  -7.007   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.087  -7.577   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.727  -7.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   40                                             
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   11   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   12   37                                                       
CONECT   37   36    8   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    3    6   41                                             
CONECT   41   40                                                            
CONECT   42    4   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    2   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
N-[5,14-Bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0,.0,]octadec-3-en-6-yl]benzenecarboximidate	Generator
N-[5,14-Bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidate	Generator

Chemical Formula

C₃₉H₅₆N₂O₇

Average Mass

664.8840 Da

Monoisotopic Mass

664.40875 Da

IUPAC Name

[5,14-bis(acetyloxy)-6-benzamido-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-7-yl]methyl acetate

Traditional Name

[5,14-bis(acetyloxy)-6-benzamido-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-7-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(C1C(CC2(C)C3CCC4C(CC3CCC12C)=CC(OC(C)=O)C(NC(=O)C1=CC=CC=C1)C4(C)COC(C)=O)OC(C)=O)N(C)C

InChI Identifier

InChI=1S/C39H56N2O7/c1-23(41(8)9)34-33(48-26(4)44)21-39(7)31-16-15-30-29(19-28(31)17-18-38(34,39)6)20-32(47-25(3)43)35(37(30,5)22-46-24(2)42)40-36(45)27-13-11-10-12-14-27/h10-14,20,23,28,30-35H,15-19,21-22H2,1-9H3,(H,40,45)

InChI Key

DFNQUEFMFPLIEF-UHFFFAOYSA-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
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abeoabietane diterpenoid
Diterpenoid
Benzamide
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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
logP	5.81	ALOGPS
logP	4.61	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.76 m³·mol⁻¹	ChemAxon
Polarizability	75.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid (NP0280767)

MOL for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D MOL for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D SDF for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D-SDF for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

PDB for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D PDB for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

SMILES for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

INCHI for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

Structure for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D Structure for NP0280767 (n-[5,14-bis(acetyloxy)-7-[(acetyloxy)methyl]-15-[1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)