NP-MRD: Showing NP-Card for [4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate (NP0156973)

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Record Information

Version

1.0

Created at

2022-09-02 14:15:59 UTC

Updated at

2022-09-02 14:15:59 UTC

NP-MRD ID

NP0156973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate

Description

[4,9,13-Tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-6-yl]methyl pyridine-3-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. [4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate is found in Euphorbia marginata. Based on a literature review very few articles have been published on [4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-6-yl]methyl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216162D          

 52 57  0  0  0  0            999 V2000
    3.6113    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353   -1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    0.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    2.3115    4.6464    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    3.4610    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    3.3925    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1351    1.2580    0.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7782   -0.0716    2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.8261    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -0.8049    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5239   -0.5530   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.8700   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1251   -2.3148   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623   -1.2818   -1.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2384   -0.1180   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7476    0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405   -1.6913    1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -1.2619    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -2.2270    3.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.0714    2.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -2.8544   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -3.4814    0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -3.1398   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4991   -4.2774   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -1.8787   -1.5893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5083   -1.3757   -2.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.3991   -4.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.8113   -5.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7135   -0.3827   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1247   -3.8834    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1371   -3.6863   -0.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 13  1  0
  9 11  1  0
 40 35  1  0
 41 30  1  0
 52 47  1  0
 20 11  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 13 63  1  1
 12 61  1  0
 12 62  1  0
  8 60  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
  5 56  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
 31 81  1  1
 36 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
 30 80  1  6
 29 79  1  1
 24 75  1  6
 27 76  1  0
 27 77  1  0
 27 78  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 52 95  1  0
 15 67  1  1
 18 68  1  0
 18 69  1  0
 18 70  1  0
M  END


  Mrv1652309022216162D          

 52 57  0  0  0  0            999 V2000
    3.6113    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353   -1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    0.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23OC2(C=C(C)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C2C(C(OC(C)=O)C(C)C3=O)C2(C)COC(=O)C2=CC=CN=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H43NO12/c1-20-16-39-34(50-25(6)43)21(2)17-38(39,52-39)33(44)22(3)31(49-24(5)42)28-29(37(28,7)19-47-35(45)27-14-11-15-40-18-27)32(30(20)48-23(4)41)51-36(46)26-12-9-8-10-13-26/h8-16,18,21-22,28-32,34H,17,19H2,1-7H3

> <INCHI_KEY>
ZUOLHGQLXMMZGR-UHFFFAOYSA-N

> <FORMULA>
C39H43NO12

> <MOLECULAR_WEIGHT>
717.768

> <EXACT_MASS>
717.278525829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.50960039456082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.334990888666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.723542670968882

> <JCHEM_PKA_STRONGEST_BASIC>
3.242835792475034

> <JCHEM_POLAR_SURFACE_AREA>
173.99

> <JCHEM_REFRACTIVITY>
180.91699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.741   7.808   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.836   6.563   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.304   6.724   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.462   5.156   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.557   3.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.017   3.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.112   5.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.541   2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.179   3.481   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.327   3.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.803   5.265   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.358   2.656   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.033   2.445   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.250   3.388   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.676   2.805   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.884   1.279   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.893   3.748   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.686   5.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.903   6.217   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.329   5.634   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.536   4.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.319   3.165   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.788   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.050   1.653   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.050  -0.113   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.445   0.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.707  -0.346   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.573  -1.880   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.102   0.305   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.237   1.839   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.632   2.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.894   1.607   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      16.760   0.073   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      15.364  -0.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9   11                                                       
CONECT   11   10    9   12   20                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   41                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   30   29   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
[4,9,13-Tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0,.0,]hexadec-10-en-6-yl]methyl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₃NO₁₂

Average Mass

717.7680 Da

Monoisotopic Mass

717.27853 Da

IUPAC Name

[4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate

Traditional Name

[4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CC23OC2(C=C(C)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C2C(C(OC(C)=O)C(C)C3=O)C2(C)COC(=O)C2=CC=CN=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C39H43NO12/c1-20-16-39-34(50-25(6)43)21(2)17-38(39,52-39)33(44)22(3)31(49-24(5)42)28-29(37(28,7)19-47-35(45)27-14-11-15-40-18-27)32(30(20)48-23(4)41)51-36(46)26-12-9-8-10-13-26/h8-16,18,21-22,28-32,34H,17,19H2,1-7H3

InChI Key

ZUOLHGQLXMMZGR-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
Euphorbia marginata	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

Ingol
Diterpenoid
Lathyrane diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Monocyclic benzene moiety
Benzenoid
Pyridine
Oxane
Heteroaromatic compound
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Azacycle
Organoheterocyclic compound
Oxirane
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen 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
logP	3.72	ALOGPS
logP	4.33	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.72	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	173.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	180.92 m³·mol⁻¹	ChemAxon
Polarizability	72.51 Å³	ChemAxon
Number of Rings	6	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

3195854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3976061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate (NP0156973)

MOL for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

3D MOL for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

3D SDF for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

3D-SDF for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

PDB for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

3D PDB for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

SMILES for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

INCHI for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

Structure for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)

3D Structure for NP0156973 ([4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate)