NP-MRD: Showing NP-Card for 5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0323473)

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Record Information

Version

2.0

Created at

2022-09-12 02:55:25 UTC

Updated at

2022-09-12 02:55:25 UTC

NP-MRD ID

NP0323473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

5,8-Bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate is found in Reissantia buchananii. 5,8-Bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121518172D          

 54 59  0  0  0  0            999 V2000
   -0.9506    3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    2.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    2.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    4.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9217   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -2.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -1.5166    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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
 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
 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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 12 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 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
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END

     RDKit          3D

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    2.5500    5.4174    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0288    4.5723    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    4.7545   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    5.8172   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    6.6922   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    6.5138    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    5.4632    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    0.0506    0.6317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8724   -0.4594    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.1031   -0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5268    0.5130    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.4115   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    2.0472   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    1.6411   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.5542   -0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1038   -1.7843   -0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4238   -2.4137   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3467    0.6198    3.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -0.9082    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0179   -0.3061   -0.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0651   -1.2156   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.3356   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5892   -2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -2.3080   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -2.4514   -3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031   -3.3959   -3.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6005   -3.0067    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
 53 52  1  0
 52 54  1  0
 54 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 47 45  1  0
 45 46  2  0
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  5  4  1  0
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  2  1  1  0
  2  3  2  0
  5  6  1  0
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  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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  6 16  1  0
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  5 58  1  6
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 28 73  1  0
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 30 75  1  0
 31 76  1  0
 32 77  1  0
M  END


  Mrv0541 04121518172D          

 54 59  0  0  0  0            999 V2000
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    0.0407    2.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    2.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0104    1.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4472    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8756    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    4.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -2.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -1.5166    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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
 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
 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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 12 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 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
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(C=CC1=O)C(=O)OC1C2C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3(C)C(OC(C)=O)C(CC(C)(O)C13OC2(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H43NO13/c1-22(42)49-30-29-32(52-36(47)26-18-19-28(44)41(7)21-26)40(54-37(29,3)4)38(5,48)20-27(51-34(45)24-14-10-8-11-15-24)31(50-23(2)43)39(40,6)33(30)53-35(46)25-16-12-9-13-17-25/h8-19,21,27,29-33,48H,20H2,1-7H3

> <INCHI_KEY>
BCEBTLZBEYCGQV-UHFFFAOYSA-N

> <FORMULA>
C40H43NO13

> <MOLECULAR_WEIGHT>
745.778

> <EXACT_MASS>
745.273440449

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.66702517183217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.790187232000001

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673303680684175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.318252745315267

> <JCHEM_POLAR_SURFACE_AREA>
181.26999999999998

> <JCHEM_REFRACTIVITY>
188.0614

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -1.774   6.447   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.420   4.804   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.076   4.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.717   3.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.557   1.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.114   2.422   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.485   3.691   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.197   3.854   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.180   2.503   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.519   4.020   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.562   0.842   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.911  -0.474   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.681   0.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.439   1.588   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.020   2.653   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.561   3.205   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.701   4.706   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.322   1.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.034   1.662   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.451   3.399   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.655   5.096   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.634   6.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.519   6.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.818   7.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.656   8.888   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.194   8.808   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.894   7.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.056   6.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.812   0.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.128   1.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.363   0.374   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.973   1.214   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.250   2.391   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.523   3.973   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.835   2.726   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.248  -0.893   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.606  -2.302   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.055  -2.444   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.181  -4.107   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.710  -3.304   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.041  -1.217   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.721  -2.253   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.320  -1.417   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.620  -2.794   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.315  -1.475   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.732  -1.645   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.118  -2.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.009  -4.172   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.538  -1.740   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.940  -0.253   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.429   0.142   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.515  -0.949   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.113  -2.435   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.625  -2.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   43                                                  
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   30   31   41                                             
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   12   29   42                                             
CONECT   42   41   43                                                       
CONECT   43   42   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   36   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
5,8-Bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator
5,8-Bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₃NO₁₃

Average Mass

745.7780 Da

Monoisotopic Mass

745.27344 Da

IUPAC Name

5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CN1C=C(C=CC1=O)C(=O)OC1C2C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3(C)C(OC(C)=O)C(CC(C)(O)C13OC2(C)C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H43NO13/c1-22(42)49-30-29-32(52-36(47)26-18-19-28(44)41(7)21-26)40(54-37(29,3)4)38(5,48)20-27(51-34(45)24-14-10-8-11-15-24)31(50-23(2)43)39(40,6)33(30)53-35(46)25-16-12-9-13-17-25/h8-19,21,27,29-33,48H,20H2,1-7H3

InChI Key

BCEBTLZBEYCGQV-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
Reissantia buchananii	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Dihydropyridine
Oxepane
Pyridinone
Cyclitol or derivatives
Monocyclic benzene moiety
Hydropyridine
Pyridine
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Vinylogous amide
Cyclic alcohol
Heteroaromatic compound
Carboxylic acid ester
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Dialkyl ether
Ether
Organooxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
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	3.64	ALOGPS
logP	3.79	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	181.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	188.06 m³·mol⁻¹	ChemAxon
Polarizability	75.67 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

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

85156145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0323473)

MOL for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0323473 (5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)