NP-MRD: Showing NP-Card for [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate (NP0315514)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 14:10:55 UTC

Updated at

2022-09-11 14:10:55 UTC

NP-MRD ID

NP0315514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate

Description

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl pyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate is found in Euphorbia macroclada. Based on a literature review very few articles have been published on [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216102D          

 53 57  0  0  1  0            999 V2000
    7.5561    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022    1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.6184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2112    0.1302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9850    0.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4429    1.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -0.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3206   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4238   -1.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -2.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0129   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.3541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6023   -0.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1107    0.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4386    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5862    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7662    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    2.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  6  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  8 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 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
 33 51  1  0  0  0  0
 32 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    3.5738    3.9997   -2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    2.9122   -1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.7389   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    1.5909   -3.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.6545   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -0.4224   -2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    0.7986   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.1299   -0.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3134    0.3625   -0.6814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5702    0.9228   -2.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3422    0.0586   -3.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    0.5180   -4.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    1.7488   -4.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.2455   -5.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.6614   -5.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -2.2439   -6.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.4676   -4.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    1.1119   -2.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7118    0.7490   -3.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.1516   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -0.6691   -0.6853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1923   -1.5080   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -1.3773    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -1.2010    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.3044    0.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9732   -3.1675    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -3.1319   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -4.1842   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -4.8827   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -4.5616    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.7103    1.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0601   -1.8089    2.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2979   -1.3356    3.5630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3013   -0.9215    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.4097    1.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3636   -1.5370    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -1.5391   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -2.7545   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.4836   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.3127    1.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105    0.7159    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    1.0266    3.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.7340    3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    2.1853    3.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    1.8854    5.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    2.5635    6.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    2.7263    7.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.2082    8.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    1.5565    7.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.3904    5.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -2.7864    3.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -3.1473    5.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -3.8496    3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    3.5513   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    4.7080   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    4.5726   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    3.0355   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.5488   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.6133   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.4113   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -1.0599   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    1.1934   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.9356   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.2408   -5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    0.2731   -6.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -1.7556   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -1.6282   -7.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -2.0688   -7.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.3070   -6.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -2.4384   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -3.4929   -4.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.9094   -3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    2.1514   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.4892   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -0.1020   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    1.5879   -4.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    0.6502   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -0.5410   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -2.2946   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -2.4123    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -3.7616    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -3.6875    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -5.9710   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -4.5297   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -4.7349   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -2.3848    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.4226    3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.8714    4.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.7875    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.1235    3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.5077    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -2.5339   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -3.5704   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -3.2115   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.4923    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.7389    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.9592    5.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    3.2479    8.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.3471    9.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.8578    5.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -3.4030    5.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -2.1975    5.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -3.8946    5.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -4.8205    3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -3.6623    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -4.0308    4.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 33 51  1  0
 51 52  1  0
 51 53  1  0
 40  8  1  0
 50 45  1  0
 21  9  1  0
 40 31  1  0
 51 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  4 59  1  0
  4 60  1  0
  8 61  1  6
  9 62  1  1
 10 63  1  6
 14 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  6
 32 87  1  1
 33 88  1  1
 34 89  1  0
 34 90  1  0
 35 91  1  6
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 95  1  0
 41 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 50100  1  0
 52101  1  0
 52102  1  0
 52103  1  0
 53104  1  0
 53105  1  0
 53106  1  0
M  END


  Mrv1652309112216102D          

 53 57  0  0  1  0            999 V2000
    7.5561    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022    1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.6184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2112    0.1302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9850    0.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4429    1.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -0.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3206   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4238   -1.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -2.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0129   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.3541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6023   -0.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1107    0.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4386    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5862    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7662    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    2.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  6  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  8 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 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
 33 51  1  0  0  0  0
 32 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)CC(C)C)[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@@H]3[C@H](C[C@@H](OC(C)=O)[C@@]12COC(=O)C1=CC=CN=C1)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H53NO12/c1-11-21(4)34(45)52-33-30-31(51-28(44)15-20(2)3)22(5)17-40(30,48)36(47)38(10,53-24(7)43)32-29-26(37(29,8)9)16-27(50-23(6)42)39(32,33)19-49-35(46)25-13-12-14-41-18-25/h11-14,18,20,22,26-27,29-33,48H,15-17,19H2,1-10H3/b21-11+/t22-,26-,27+,29-,30+,31-,32-,33+,38-,39+,40+/m0/s1

> <INCHI_KEY>
FCTGPIUZTLANAW-RQKRIGMFSA-N

> <FORMULA>
C40H53NO12

> <MOLECULAR_WEIGHT>
739.859

> <EXACT_MASS>
739.356776151

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.30775868940816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-1-yl]methyl pyridine-3-carboxylate

> <JCHEM_LOGP>
4.894753872666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584731341510583

> <JCHEM_PKA_STRONGEST_BASIC>
3.242774482346038

> <JCHEM_POLAR_SURFACE_AREA>
181.69

> <JCHEM_REFRACTIVITY>
188.2787

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-1-yl]methyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.105   6.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.822   5.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.370   4.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.200   5.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.088   3.181   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.257   2.179   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.635   2.668   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.353   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.594   0.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.039   0.777   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.893   2.058   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.430   1.959   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.112   0.578   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.285   3.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.822   3.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.676   4.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.504   1.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.993  -0.432   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.532  -0.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.138  -1.713   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.656  -1.296   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.991  -2.799   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.491  -2.303   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.893  -3.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.977  -2.021   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.491  -2.423   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.039  -3.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.737  -4.382   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.798  -5.921   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.373  -3.666   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.254  -0.661   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.724  -0.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.807   0.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.419   1.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.949   1.989   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.561   3.402   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.237   4.365   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.113   4.462   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.255   6.052   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.866   0.752   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.897   2.292   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.246   3.035   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.276   4.575   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.468   6.103   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.958   5.371   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.989   6.911   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.671   7.707   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.322   6.964   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       6.291   5.424   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.609   4.628   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.194  -1.014   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.655  -1.056   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.708  -2.475   0.000  0.00  0.00           C+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   40                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    9   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   40                                                  
CONECT   32   31   33   51                                                  
CONECT   33   32   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    8   31   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   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   33   32   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0,.0,]pentadecan-1-yl]methyl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₃NO₁₂

Average Mass

739.8590 Da

Monoisotopic Mass

739.35678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)CC(C)C)[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@@H]3[C@H](C[C@@H](OC(C)=O)[C@@]12COC(=O)C1=CC=CN=C1)C3(C)C

InChI Identifier

InChI=1S/C40H53NO12/c1-11-21(4)34(45)52-33-30-31(51-28(44)15-20(2)3)22(5)17-40(30,48)36(47)38(10,53-24(7)43)32-29-26(37(29,8)9)16-27(50-23(6)42)39(32,33)19-49-35(46)25-13-12-14-41-18-25/h11-14,18,20,22,26-27,29-33,48H,15-17,19H2,1-10H3/b21-11+/t22-,26-,27+,29-,30+,31-,32-,33+,38-,39+,40+/m0/s1

InChI Key

FCTGPIUZTLANAW-RQKRIGMFSA-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 macroclada	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Aromatic monoterpenoid
Carane monoterpenoid
Monoterpenoid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Fatty acid ester
Alpha-acyloxy ketone
Fatty acyl
Pyridine
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Heteroaromatic compound
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	4.89	ChemAxon
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	181.69 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	188.28 m³·mol⁻¹	ChemAxon
Polarizability	77.31 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

163185093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate (NP0315514)

MOL for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D MOL for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D SDF for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D-SDF for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

PDB for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D PDB for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

SMILES for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

INCHI for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

Structure for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D Structure for NP0315514 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-4-[(3-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)