NP-MRD: Showing NP-Card for 2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate (NP0231683)

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Record Information

Version

2.0

Created at

2022-09-06 12:38:58 UTC

Updated at

2022-09-06 12:38:58 UTC

NP-MRD ID

NP0231683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate

Description

2,7,8,12-Tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]Octadecan-4-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. 2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate is found in Euphorbia teheranica. 2,7,8,12-Tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]Octadecan-4-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517112D          

 54 59  0  0  0  0            999 V2000
   -2.2356   -4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -4.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -3.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -4.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -4.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -4.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 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
 23 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -6.5295    4.6863    2.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3207    0.5299    2.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1733   -3.6637   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4318   -1.3493   -0.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8126   -1.4042   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1888   -1.6810   -0.9634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1764   -0.6442   -0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2234   -1.6983   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -2.7451   -0.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5152   -3.6308   -1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7234   -3.2317   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.1726   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -3.4801   -4.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -4.4232   -4.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2980   -1.6169   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.1974   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -1.7978    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.6065   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -3.3954    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -3.4640    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -4.6873    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246   -6.1115   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -5.5156   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
 46 47  1  0
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 50100  1  0
 53101  1  0
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 40 89  1  1
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 39 88  1  1
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 27 79  1  6
 28 80  1  0
 28 81  1  0
 28 82  1  0
 26 77  1  0
 26 78  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 16 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
M  END


  Mrv1533004171517112D          

 54 59  0  0  0  0            999 V2000
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   -1.6814   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4856   -3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1765   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3175   -4.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -4.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -4.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 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
 23 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0231683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C2CC(C)(OC(C)=O)C2C2C3(C)OCC2(C(OC(C)=O)C2C(OC(=O)C4=CC=CN=C4)C(C)CC2(OC(C)=O)C3OC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3

> <INCHI_KEY>
IKSFPUKDOHSFJX-UHFFFAOYSA-N

> <FORMULA>
C39H49NO14

> <MOLECULAR_WEIGHT>
755.814

> <EXACT_MASS>
755.315305262

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.474279326194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.6619134383333307

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.356040398081042

> <JCHEM_PKA_STRONGEST_BASIC>
3.240894015055566

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
182.28510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.173  -8.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.139  -7.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.633  -7.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.163  -9.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.599  -6.403   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.070  -4.937   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.906  -6.729   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.941  -5.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.470  -4.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.329  -3.087   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.364  -1.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.398  -0.806   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.223  -0.912   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.243  -1.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.569  -2.888   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.384  -0.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.505  -2.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.010  -3.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.352  -1.421   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.670  -0.040   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.337  -2.579   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.438  -4.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.481  -4.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.132  -5.030   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.658  -6.478   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.667  -7.656   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.193  -9.104   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.151  -7.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.147  -3.872   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.640  -4.251   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.211  -5.681   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.735  -5.902   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.688  -4.692   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.306  -7.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.353  -8.542   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.924  -9.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.448 -10.193   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.401  -8.983   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.830  -7.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.462  -2.948   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.998  -2.847   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.477  -1.764   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.046  -2.335   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.307  -0.817   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.752  -0.284   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.012   1.234   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.936  -1.269   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.888  -1.320   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.383   0.138   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.368   1.296   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.857   0.995   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.862   2.754   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.446  -5.914   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.441  -7.454   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11    9   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21   48                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24   53                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   43                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   29   44   48                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   19   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   23    8   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
2,7,8,12-Tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0,.0,.0,]octadecan-4-yl pyridine-3-carboxylic acid	Generator
2,7,8,12-Tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₉NO₁₄

Average Mass

755.8140 Da

Monoisotopic Mass

755.31531 Da

IUPAC Name

2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate

Traditional Name

2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C2CC(C)(OC(C)=O)C2C2C3(C)OCC2(C(OC(C)=O)C2C(OC(=O)C4=CC=CN=C4)C(C)CC2(OC(C)=O)C3OC(C)=O)C1=O

InChI Identifier

InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3

InChI Key

IKSFPUKDOHSFJX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia teheranica	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
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Fatty acid ester
Alpha-acyloxy ketone
Pyridine
Fatty acyl
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Ketone
Azacycle
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	3.22	ALOGPS
logP	2.66	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.36	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	182.29 m³·mol⁻¹	ChemAxon
Polarizability	77.47 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

73109100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate (NP0231683)

MOL for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D MOL for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D SDF for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D-SDF for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

PDB for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D PDB for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

SMILES for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

INCHI for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

Structure for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D Structure for NP0231683 (2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-[(2-methylbutanoyl)oxy]-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)