NP-MRD: Showing NP-Card for 3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate (NP0168038)

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Record Information

Version

2.0

Created at

2022-09-03 03:44:41 UTC

Updated at

2022-09-03 03:44:41 UTC

NP-MRD ID

NP0168038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate

Description

3,4,6,9,14A-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,13H,14H,14aH-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate is found in Euphorbia esula and Euphorbia salicifolia. 3,4,6,9,14A-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,13H,14H,14aH-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516022D          

 59 62  0  0  0  0            999 V2000
    4.5420   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267   -1.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5385   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -3.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -3.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -2.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -3.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -1.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6478   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   -3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -3.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282   -4.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492   -4.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 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  2  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -0.3442   -2.8682    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -1.6655   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -1.6211   -1.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -2.6160   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -3.6679   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -4.6896   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -3.7215   -2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.3459   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.0092   -0.2390 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2917   -0.6557   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.5501    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -1.8126    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -2.1547    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -3.0597    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -3.6145    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871   -3.3083   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323   -2.4351   -1.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8838   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    1.4639   -0.1359 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2271    1.5597    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.9509   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    2.2185   -2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    2.7457   -3.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    2.0300   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    2.3344    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    3.5625   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    4.1266   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    3.7136   -0.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3359    4.9244   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.4875   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.1395   -2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.5261   -0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1358    1.5924    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6622    2.3663    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    3.6262    1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    1.6929   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    0.4082   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9581    0.2167   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    0.5526    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.3870    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -1.5484    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -0.1022    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.1611    2.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    1.4554    4.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    0.4556    4.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530   -0.7705    4.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -1.0710    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -0.5929   -0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9081   -1.4539   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -2.7975   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.6312   -3.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -3.3571   -0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.1075   -0.6270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7188   -0.5271    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5254   -1.0436    1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -0.7232    2.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.2748    3.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.0742    3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -3.0388    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -3.8038   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.9372   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -5.0961   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -5.5679   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -4.3061   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.4999   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.5504   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.3786    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -3.2933    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181   -4.3194    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5226   -3.7237   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -1.1832   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.3847    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.8371    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.6090    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    2.1582   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447    2.6094   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    3.7802   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.7711    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.7283    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    3.9836   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    5.0330   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    3.6700    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    5.5898    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    4.5007   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    5.4998   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    3.1621    3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    2.3701    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.3964    3.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    1.8043   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    2.5836   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171516022D          

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M  END
> <DATABASE_ID>
NP0168038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=CCC(C)(OC(C)=O)C(CC(OC(C)=O)C(=C)C(OC(C)=O)C2C(OC(C)=O)C(C)(CC2(OC(C)=O)C1=O)OC(=O)C1=CC=CN=C1)OC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N2O15/c1-23-13-10-16-40(8,57-28(6)48)33(56-38(51)30-14-11-17-43-20-30)19-32(53-25(3)45)24(2)35(54-26(4)46)34-37(55-27(5)47)41(9,22-42(34,36(23)50)58-29(7)49)59-39(52)31-15-12-18-44-21-31/h10-15,17-18,20-21,23,32-35,37H,2,16,19,22H2,1,3-9H3

> <INCHI_KEY>
VCNSIDRPGQLVOC-UHFFFAOYSA-N

> <FORMULA>
C42H48N2O15

> <MOLECULAR_WEIGHT>
820.845

> <EXACT_MASS>
820.305468854

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
82.32292279113281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-8-(pyridine-3-carbonyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,13H,14H,14aH-cyclopenta[13]annulen-2-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.800298806333331

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.03832339372627

> <JCHEM_PKA_STRONGEST_BASIC>
3.540188693005386

> <JCHEM_POLAR_SURFACE_AREA>
226.95

> <JCHEM_REFRACTIVITY>
202.78079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3a,9,12,14-pentakis(acetyloxy)-2,5,9-trimethyl-13-methylidene-4-oxo-10-(pyridine-3-carbonyloxy)-1H,3H,5H,8H,10H,11H,12H,14H,14aH-cyclopenta[13]annulen-2-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       8.478  -0.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.590  -1.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.069  -0.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.335  -1.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.874  -1.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.304  -3.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.032  -4.759   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.730  -2.819   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.939  -1.294   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.722  -0.350   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.364  -0.711   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.031  -4.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.558  -5.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.079  -6.315   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.712  -7.810   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.824  -8.876   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.303  -8.446   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.457 -10.372   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.968  -5.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.335  -3.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.489  -5.679   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.122  -7.175   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.643  -7.604   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.276  -9.100   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.531  -6.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.377  -4.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.841  -4.726   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.030  -6.035   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.491  -5.987   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.679  -7.296   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.763  -4.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.259  -3.301   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.902  -4.029   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.435  -2.306   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.744  -3.118   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.953  -1.592   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.736  -0.648   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.310  -1.230   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.945   0.878   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.223  -2.688   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.749  -2.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.393  -2.027   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.858  -2.140   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.188  -3.527   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.992  -0.866   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.456  -0.980   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.410   0.294   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.260   1.681   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       1.796   1.794   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       2.662   0.520   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.276  -5.173   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.114  -6.705   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.707  -7.330   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.359  -7.611   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.197  -9.142   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.443 -10.048   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.850  -9.423   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      18.012  -7.891   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      16.767  -6.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   35                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34   42                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   26   36   40                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    2   41                                                  
CONECT   41   40                                                            
CONECT   42   32   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   12   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
3,4,6,9,14a-Pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,10H,13H,14H,14ah-cyclopenta[13]annulen-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₈N₂O₁₅

Average Mass

820.8450 Da

Monoisotopic Mass

820.30547 Da

IUPAC Name

3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-8-(pyridine-3-carbonyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,13H,14H,14aH-cyclopenta[13]annulen-2-yl pyridine-3-carboxylate

Traditional Name

1,3a,9,12,14-pentakis(acetyloxy)-2,5,9-trimethyl-13-methylidene-4-oxo-10-(pyridine-3-carbonyloxy)-1H,3H,5H,8H,10H,11H,12H,14H,14aH-cyclopenta[13]annulen-2-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1C=CCC(C)(OC(C)=O)C(CC(OC(C)=O)C(=C)C(OC(C)=O)C2C(OC(C)=O)C(C)(CC2(OC(C)=O)C1=O)OC(=O)C1=CC=CN=C1)OC(=O)C1=CC=CN=C1

InChI Identifier

InChI=1S/C42H48N2O15/c1-23-13-10-16-40(8,57-28(6)48)33(56-38(51)30-14-11-17-43-20-30)19-32(53-25(3)45)24(2)35(54-26(4)46)34-37(55-27(5)47)41(9,22-42(34,36(23)50)58-29(7)49)59-39(52)31-15-12-18-44-21-31/h10-15,17-18,20-21,23,32-35,37H,2,16,19,22H2,1,3-9H3

InChI Key

VCNSIDRPGQLVOC-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 esula	LOTUS Database	35616633
Euphorbia salicifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Alpha-acyloxy ketone
Heteroaromatic compound
Carboxylic acid ester
Ketone
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	3.16	ALOGPS
logP	2.8	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	226.95 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	202.78 m³·mol⁻¹	ChemAxon
Polarizability	82.32 Å³	ChemAxon
Number of Rings	4	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

LOTUS database [Link]

Showing NP-Card for 3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate (NP0168038)

MOL for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

3D MOL for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

3D SDF for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

3D-SDF for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

PDB for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

3D PDB for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

SMILES for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

INCHI for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

Structure for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)

3D Structure for NP0168038 (3,4,6,9,14a-pentakis(acetyloxy)-2,9,13-trimethyl-5-methylidene-14-oxo-2-(pyridine-3-carbonyloxy)-1h,3h,3ah,4h,6h,7h,8h,10h,13h-cyclopenta[13]annulen-8-yl pyridine-3-carboxylate)