NP-MRD: Showing NP-Card for Silviatine D (NP0332404)

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Record Information

Version

2.0

Created at

2024-01-23 00:12:33 UTC

Updated at

2024-09-03 04:19:04 UTC

NP-MRD ID

NP0332404

Natural Product DOI

https://doi.org/10.57994/1623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silviatine D

Description

Silviatine D belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Silviatine D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232400122D          

113117  0  0  1  0            999 V2000
    0.3560    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    2.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2540    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    1.6255    0.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4360    1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    4.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    5.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    4.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    3.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    4.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    5.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    3.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    1.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    3.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    5.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    4.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.3725    0.0000 H   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
   -0.7222   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    0.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.6520    0.0000 C   0  0  2  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
    2.1725   -1.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0475   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -2.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -2.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.5318    0.0000 H   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
    2.5255   -0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -1.8512    0.0000 H   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
    3.9303   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -0.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2867    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7609    0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7303    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    0.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    2.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9794    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    2.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    1.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    3.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    3.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    4.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    3.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 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
 14 25  2  0  0  0  0
 10 26  1  6  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 28 43  2  0  0  0  0
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M  END


  Mrv2104 01232400122D          

113117  0  0  1  0            999 V2000
    0.3560    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    2.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2540    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    1.6255    0.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4360    1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    4.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    5.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    4.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    3.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    4.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    5.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    3.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    1.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    3.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0726    4.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4085    0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7222   -0.6874    0.0000 C   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
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    1.3543   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3781   -1.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5255   -0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9303   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5916   -1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4480   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7642    0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2221    0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7609    0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7303    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    0.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    2.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9794    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    2.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    1.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    3.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    3.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    4.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    3.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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109110  1  0  0  0  0
109111  1  0  0  0  0
109112  1  0  0  0  0
 99113  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])C([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H54N2O15/c1-12-22(4)37(50)53-20-41-33(54-24(6)45)28(56-38(51)26-13-15-29(47)43(10)18-26)17-23(5)42(41)34(55-25(7)46)31(40(8,9)59-42)32(35(41)58-36(49)21(2)3)57-39(52)27-14-16-30(48)44(11)19-27/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23-,28?,31?,32-,33+,34-,35-,41+,42-/m1/s1

> <INCHI_KEY>
VKILZIVFMPURPQ-JIIDOJBKSA-N

> <FORMULA>
C42H54N2O15

> <MOLECULAR_WEIGHT>
826.893

> <EXACT_MASS>
826.352419047

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
85.47696053346097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
3.138170180999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0423762881760585

> <JCHEM_POLAR_SURFACE_AREA>
207.64999999999995

> <JCHEM_REFRACTIVITY>
205.4634000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  O   UNK     0       0.665   2.757   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.151   2.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.143   4.214   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       1.453   5.591   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0       0.638   4.538   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0       0.947   3.243   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       2.372   0.935   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.911  -0.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.681   0.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.439   1.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.034   1.662   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.547   1.950   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       3.279   3.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.735   5.506   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.240   7.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.613   8.633   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       4.034   9.227   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.019  10.053   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.193   8.038   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.463   6.199   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       4.574   7.980   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       5.722   6.953   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.091   8.245   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.305   9.335   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       1.641   6.671   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.800   0.091   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      -0.337   2.023   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.961   2.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.021   4.388   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.550   4.575   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.476   3.344   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -4.152   5.992   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -5.681   6.179   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -1.095   5.619   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.434   5.432   0.000  0.00  0.00           H+0
HETATM   36  N   UNK     0      -1.698   7.036   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.772   8.266   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.459   7.340   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.154   9.497   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.002   9.192   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -3.226   7.223   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.829   8.640   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.238   1.593   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      -0.763   0.695   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       0.320  -1.417   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.348  -1.283   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      -1.225   0.252   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.883  -1.160   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.471  -2.818   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      -0.363  -2.926   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      -1.196  -4.221   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.408  -4.259   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.175  -2.849   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.365   0.035   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       3.041  -1.217   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.721  -2.253   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.055  -2.444   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.822  -4.043   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       2.528  -4.878   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.326  -5.498   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.355  -3.898   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.572  -2.859   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0       5.606  -2.302   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       4.714  -1.046   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.626  -3.456   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       6.248  -0.893   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.337  -2.245   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       8.841  -2.985   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.438  -2.406   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.410  -3.600   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      10.862  -5.039   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0      12.931  -3.355   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0      13.903  -4.549   0.000  0.00  0.00           H+0
HETATM   74  C   UNK     0      10.986  -0.966   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      10.013   0.228   0.000  0.00  0.00           H+0
HETATM   76  N   UNK     0      12.506  -0.721   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      13.054   0.718   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0      14.493   0.170   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.602   2.157   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.615   1.266   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0      13.478  -1.915   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      14.999  -1.670   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.481  -4.606   0.000  0.00  0.00           O+0
HETATM   84  H   UNK     0       7.479   0.032   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0       5.363   0.374   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       7.020   1.565   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       8.712   2.065   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       9.246   0.585   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0       7.777   0.124   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.656  -0.837   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.383   1.624   0.000  0.00  0.00           H+0
HETATM   92  O   UNK     0      10.340   2.978   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0       6.881   0.115   0.000  0.00  0.00           H+0
HETATM   94  C   UNK     0       3.812   0.238   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       5.097   1.453   0.000  0.00  0.00           C+0
HETATM   96  H   UNK     0       6.524   0.876   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.231   2.987   0.000  0.00  0.00           H+0
HETATM   98  O   UNK     0       6.445   2.299   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       7.556   3.796   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       8.949   4.748   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       9.295   3.292   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0      10.709   3.902   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.986   4.669   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.890   2.661   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.937   5.908   0.000  0.00  0.00           H+0
HETATM  106  C   UNK     0      10.052   5.967   0.000  0.00  0.00           C+0
HETATM  107  H   UNK     0      11.550   5.612   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.356   6.785   0.000  0.00  0.00           H+0
HETATM  109  C   UNK     0       9.472   7.428   0.000  0.00  0.00           C+0
HETATM  110  H   UNK     0      10.904   7.995   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.905   8.860   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.041   6.860   0.000  0.00  0.00           H+0
HETATM  113  O   UNK     0       7.248   5.404   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   54   55                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   11   26   27                                             
CONECT   11   10   12   13   94                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   20   21                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   15   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14                                                            
CONECT   26   10                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36   32   42                                                  
CONECT   42   41                                                            
CONECT   43   28                                                            
CONECT   44    9                                                            
CONECT   45    9   46   50   56                                             
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   45   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54    8                                                            
CONECT   55    8   56   57   94                                             
CONECT   56   55   45                                                       
CONECT   57   55   58   62   63                                             
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   57   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   67   84   85                                             
CONECT   67   66   68                                                       
CONECT   68   67   69   83                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   81                                                  
CONECT   73   72                                                            
CONECT   74   69   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   81                                                  
CONECT   77   76   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77                                                            
CONECT   81   76   72   82                                                  
CONECT   82   81                                                            
CONECT   83   68                                                            
CONECT   84   66                                                            
CONECT   85   66   86   93   94                                             
CONECT   86   85   87                                                       
CONECT   87   86   88   92                                                  
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88                                                            
CONECT   92   87                                                            
CONECT   93   85                                                            
CONECT   94   85   55   11   95                                             
CONECT   95   94   96   97   98                                             
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   95   99                                                       
CONECT   99   98  100  113                                                  
CONECT  100   99  101  105  106                                             
CONECT  101  100  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101                                                            
CONECT  105  100                                                            
CONECT  106  100  107  108  109                                             
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  106  110  111  112                                             
CONECT  110  109                                                            
CONECT  111  109                                                            
CONECT  112  109                                                            
CONECT  113   99                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄N₂O₁₅

Average Mass

826.8930 Da

Monoisotopic Mass

826.35242 Da

IUPAC Name

(1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

(1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])C([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C42H54N2O15/c1-12-22(4)37(50)53-20-41-33(54-24(6)45)28(56-38(51)26-13-15-29(47)43(10)18-26)17-23(5)42(41)34(55-25(7)46)31(40(8,9)59-42)32(35(41)58-36(49)21(2)3)57-39(52)27-14-16-30(48)44(11)19-27/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23-,28?,31?,32-,33+,34-,35-,41+,42-/m1/s1

InChI Key

VKILZIVFMPURPQ-JIIDOJBKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Farsesane sesquiterpenoid
Sesquiterpenoid
Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Methylpyridine
Oxepane
Fatty acid ester
Dihydropyridine
Fatty acyl
Pyridine
N-acyl-amine
Monosaccharide
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	3.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	207.65 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	205.46 m³·mol⁻¹	ChemAxon
Polarizability	85.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Silviatine D (NP0332404)

MOL for NP0332404 (Silviatine D)

3D MOL for NP0332404 (Silviatine D)

3D SDF for NP0332404 (Silviatine D)

3D-SDF for NP0332404 (Silviatine D)

PDB for NP0332404 (Silviatine D)

3D PDB for NP0332404 (Silviatine D)

SMILES for NP0332404 (Silviatine D)

INCHI for NP0332404 (Silviatine D)

Structure for NP0332404 (Silviatine D)

3D Structure for NP0332404 (Silviatine D)