NP-MRD: Showing NP-Card for 4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0161097)

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Record Information

Version

2.0

Created at

2022-09-02 19:11:52 UTC

Updated at

2022-09-02 19:11:52 UTC

NP-MRD ID

NP0161097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

Description

4,8,12-Tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate is found in Tripterygium wilfordii. 4,8,12-Tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507262D          

 52 56  0  0  0  0            999 V2000
    2.9129    5.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    4.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    3.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    2.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    3.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    2.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    2.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    4.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    5.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    6.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    5.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -1.0580    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 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  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 29 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
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   -2.5684   -3.3105   -5.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6454   -1.7388   -1.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3005   -2.2978   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1296   -3.7437   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -2.2330    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -2.6667   -1.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1197   -4.0131   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -2.2678   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0158   -1.9005    0.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8477   -2.2195    3.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -2.0888    3.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0
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 23 24  1  0
 23 25  2  0
 12 36  1  0
  7 12  1  0
 49 48  1  0
 44 36  1  0
 35 30  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 41 85  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 37 83  1  0
 37 84  1  0
 26 78  1  6
 31 79  1  0
 32 80  1  0
 33 81  1  0
 35 82  1  0
 21 74  1  1
 20 72  1  0
 20 73  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
  6 57  1  6
  7 58  1  6
 10 59  1  0
 10 60  1  0
 10 61  1  0
  5 56  1  1
  1 53  1  0
  1 54  1  0
  1 55  1  0
 44 92  1  6
 52 95  1  0
 50 94  1  0
 49 93  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
M  END


  Mrv1533004161507262D          

 52 56  0  0  0  0            999 V2000
    2.9129    5.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    4.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    3.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    2.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    3.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    2.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    2.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    4.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    5.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    6.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    5.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -1.0580    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 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  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 29 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCC12C(OC(=O)C3=CC=CN=C3)C(CC(C)(O)C11OC(C)(C)C(C1OC(C)=O)C(OC(C)=O)C2OC(=O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H43NO15/c1-18(2)30(41)46-17-35-27(50-31(42)22-10-9-12-37-15-22)24(47-19(3)38)14-34(8,44)36(35)28(49-21(5)40)25(33(6,7)52-36)26(48-20(4)39)29(35)51-32(43)23-11-13-45-16-23/h9-13,15-16,18,24-29,44H,14,17H2,1-8H3

> <INCHI_KEY>
NGFXHJYITMLCOZ-UHFFFAOYSA-N

> <FORMULA>
C36H43NO15

> <MOLECULAR_WEIGHT>
729.732

> <EXACT_MASS>
729.263269689

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.56369532093989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.9843658190000006

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642002848554

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398293342638174

> <JCHEM_POLAR_SURFACE_AREA>
213.28999999999996

> <JCHEM_REFRACTIVITY>
172.24799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.437  10.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.482   9.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.093   9.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.631   7.419   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.431   7.727   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.627   5.931   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.181   4.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.975   3.802   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.923   4.963   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.961   6.566   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.325   5.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.125   6.404   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.665   6.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.404   5.018   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.604   3.702   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.065   3.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.647  -1.387   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.120  -1.233   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.657  -0.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.179   1.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.412   4.604   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.156   4.721   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.420   3.736   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.210   5.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.717   6.043   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.411   7.552   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.791   8.474   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.383   8.821   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.880   9.181   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.001  10.716   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.578  11.305   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.422  10.134   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.493   3.507   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.186   5.046   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.428   6.501   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.718   5.469   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.725   0.685   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.032  -0.406   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.665  -0.491   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.061  -1.975   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24   35                                             
CONECT    9    8   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   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    8   25   44                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   44                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30    8   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   29   24   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   19   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
4,8,12-Tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acid	Generator
4,8,12-Tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₃NO₁₅

Average Mass

729.7320 Da

Monoisotopic Mass

729.26327 Da

IUPAC Name

4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

Traditional Name

4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC12C(OC(=O)C3=CC=CN=C3)C(CC(C)(O)C11OC(C)(C)C(C1OC(C)=O)C(OC(C)=O)C2OC(=O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C36H43NO15/c1-18(2)30(41)46-17-35-27(50-31(42)22-10-9-12-37-15-22)24(47-19(3)38)14-34(8,44)36(35)28(49-21(5)40)25(33(6,7)52-36)26(48-20(4)39)29(35)51-32(43)23-11-13-45-16-23/h9-13,15-16,18,24-29,44H,14,17H2,1-8H3

InChI Key

NGFXHJYITMLCOZ-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Furan
Carboxylic acid ester
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	2.75	ALOGPS
logP	1.98	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	213.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	172.25 m³·mol⁻¹	ChemAxon
Polarizability	71.56 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

72788951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0161097)

MOL for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D MOL for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D SDF for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D-SDF for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

PDB for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D PDB for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

SMILES for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

INCHI for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

Structure for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D Structure for NP0161097 (4,8,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)