NP-MRD: Showing NP-Card for [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate (NP0306665)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 23:17:26 UTC

Updated at

2022-09-10 23:17:26 UTC

NP-MRD ID

NP0306665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate

Description

Euphorbialoid B belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate is found in Euphorbia prolifera. Based on a literature review very few articles have been published on euphorbialoid B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201172D          

 49 54  0  0  1  0            999 V2000
   -0.6155   -2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -3.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -1.6517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4723   -1.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3521   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5447    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.1528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1263    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    0.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -0.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3662   -0.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578   -1.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5298   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -2.3008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3823   -3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935   -3.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2023   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -2.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -4.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -5.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -1.8538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2710   -2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -1.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1858   -0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.0904    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 20  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46  5  1  1  0  0  0
 46  9  1  0  0  0  0
 18 47  1  0  0  0  0
 17 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -3.2138   -0.3650   -3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    0.2945   -3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.0059   -4.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    1.1995   -2.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    1.7746   -2.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911    3.2632   -2.9032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4558    3.9792   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    3.8111   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    3.1969   -1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1534    3.8895   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    3.0850   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    4.1699   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.9174    0.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9959    1.3379   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.4619    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.9414    0.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5468   -0.0600    1.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1179   -1.2421    2.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6892   -1.4425    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.3426    1.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6332    0.6036    2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.6940    3.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    1.7144    4.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.0312    3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.2394    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4856   -0.9691   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -1.7784   -0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -2.9379   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -3.2035   -1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.8434   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -3.6646   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -4.5436   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -5.6139   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -5.7718   -2.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -4.9334   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.1121   -0.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0891    0.5398   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    1.0850    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.1613    1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    0.5991    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.5321   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -1.0075   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218   -0.3257    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    0.8068    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    1.2630    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.7634   -1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9820   -0.2273    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851   -0.5617    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.5544    3.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -1.4067   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.4908   -4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.1987   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.3269   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    3.4040   -3.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    3.3690   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    4.1109   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    5.0184   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    4.9100   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    3.4685   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    4.5539    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.3030   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    2.0237   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    1.3885   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    3.1196    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    1.5206    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.2408    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.2047    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -2.3989    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -1.5278    3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -0.8061    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    1.9663    4.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    2.5420    4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    1.2335    5.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -0.7284   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.6123   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -2.8510    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -4.4335    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -6.3206   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -5.0605   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.9645    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -1.0374   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762   -1.9156   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328   -0.7069    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    1.3388    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.1736    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.2606   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.3055    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.3789    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.0367    3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    0.7382    4.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    1.5391    3.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    0.0150    4.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 46  1  0
 46  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 46 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 36 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 13  1  0
 13 14  1  0
 13 15  1  1
 13 11  1  0
 11 12  2  0
 17 47  1  0
 47 48  1  0
 47 49  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5  6  1  0
 45 40  1  0
 16 25  1  0
 11  9  1  0
 35 30  1  0
 47 18  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  6
  8 58  1  0
  8 59  1  0
 10 60  1  0
 46 86  1  6
  5 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
 36 80  1  1
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 26 74  1  0
 26 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 35 79  1  0
 20 70  1  6
 19 68  1  0
 19 69  1  0
 18 67  1  6
 17 66  1  6
 16 65  1  1
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  0
 49 91  1  0
 49 92  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
M  END


  Mrv1652309112201172D          

 49 54  0  0  1  0            999 V2000
   -0.6155   -2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -3.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -1.6517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4723   -1.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3521   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5447    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.1528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1263    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    0.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -0.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3662   -0.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578   -1.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5298   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -2.3008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3823   -3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935   -3.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2023   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -2.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -4.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -5.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -1.8538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2710   -2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -1.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1858   -0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.0904    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 20  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46  5  1  1  0  0  0
 46  9  1  0  0  0  0
 18 47  1  0  0  0  0
 17 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@]1(COC(=O)C3=CC=CN=C3)[C@@H](C[C@H]3[C@@H]([C@H]1[C@](C)(O)C2=O)C3(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H43NO11/c1-19-16-37(45)27(28(19)48-21(3)40)30(49-32(42)22-11-8-7-9-12-22)36(18-46-31(41)23-13-10-14-38-17-23)25(47-20(2)39)15-24-26(34(24,4)5)29(36)35(6,44)33(37)43/h7-14,17,19,24-30,44-45H,15-16,18H2,1-6H3/t19-,24-,25+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1

> <INCHI_KEY>
ZBRDJTDBVDPIHK-JHMQMCJESA-N

> <FORMULA>
C37H43NO11

> <MOLECULAR_WEIGHT>
677.747

> <EXACT_MASS>
677.283611209

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.84657966795696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.3038674679999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185423924036009

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.422271498514316

> <JCHEM_PKA_STRONGEST_BASIC>
3.242774483217342

> <JCHEM_POLAR_SURFACE_AREA>
175.61999999999998

> <JCHEM_REFRACTIVITY>
171.34289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-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      -1.149  -3.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.074  -4.946   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.491  -6.428   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.419  -4.566   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.836  -3.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.882  -1.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.657  -1.936   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.736  -0.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.219  -1.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.883   0.493   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.383  -0.003   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.981   1.484   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.897  -0.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.836   1.254   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.384   0.117   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.620  -1.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.150  -1.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.068  -2.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.456  -4.118   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.926  -4.295   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.314  -5.708   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.692  -7.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.619  -8.358   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.761  -6.768   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.008  -3.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.978  -4.598   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.629  -5.341   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.598  -6.881   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.407  -8.409   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.916  -7.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.886  -9.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.204 -10.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.553  -9.270   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.583  -7.730   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       7.265  -6.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.522  -3.460   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.239  -4.974   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.787  -5.487   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.252  -5.364   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.505  -7.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.674  -8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.392  -9.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.940 -10.028   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.770  -9.027   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.052  -7.513   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.280  -2.549   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.680  -1.292   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.220  -1.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.167   0.169   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   46                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   25                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   16   26   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   25   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   36    5    9                                                  
CONECT   47   18   17   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₃NO₁₁

Average Mass

677.7470 Da

Monoisotopic Mass

677.28361 Da

IUPAC Name

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-1-yl]methyl pyridine-3-carboxylate

Traditional Name

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-1-yl]methyl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@]1(COC(=O)C3=CC=CN=C3)[C@@H](C[C@H]3[C@@H]([C@H]1[C@](C)(O)C2=O)C3(C)C)OC(C)=O

InChI Identifier

InChI=1S/C37H43NO11/c1-19-16-37(45)27(28(19)48-21(3)40)30(49-32(42)22-11-8-7-9-12-22)36(18-46-31(41)23-13-10-14-38-17-23)25(47-20(2)39)15-24-26(34(24,4)5)29(36)35(6,44)33(37)43/h7-14,17,19,24-30,44-45H,15-16,18H2,1-6H3/t19-,24-,25+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1

InChI Key

ZBRDJTDBVDPIHK-JHMQMCJESA-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 prolifera	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Monoterpenoid
Aromatic monoterpenoid
Carane monoterpenoid
Benzoate ester
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Pyridine
Acyloin
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.3	ChemAxon
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	175.62 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.34 m³·mol⁻¹	ChemAxon
Polarizability	68.85 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

28511169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60168053

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)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate (NP0306665)

MOL for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D MOL for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D SDF for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D-SDF for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

PDB for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D PDB for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

SMILES for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

INCHI for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

Structure for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)

3D Structure for NP0306665 ([(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-4,15-bis(acetyloxy)-2-(benzoyloxy)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate)