NP-MRD: Showing NP-Card for (1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate (NP0194756)

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Record Information

Version

2.0

Created at

2022-09-04 12:28:53 UTC

Updated at

2022-09-04 12:28:53 UTC

NP-MRD ID

NP0194756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate

Description

(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]Hexadecan-10-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate is found in Euphorbia kansui. Based on a literature review very few articles have been published on (1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]Hexadecan-10-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214282D          

 53 56  0  0  1  0            999 V2000
    3.3429    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    3.0972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1154    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    3.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7397    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    4.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    5.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    2.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2322    2.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    1.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4998    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.1628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7176   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.2128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8729   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3561   -0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9996    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4173    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2762    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4568    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 43  1  6  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
    0.5960   -2.3424    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.2837    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.7556   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8938   -1.8851   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -2.2959   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -3.4703   -2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -1.6849   -3.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.2801   -0.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2929   -0.3307    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -0.5167    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.0958    2.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.1534    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -1.6090    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -2.2158    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -2.3819    2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -1.9281    3.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -1.3277    3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.4805   -0.8971 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0139    1.1583   -2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    1.2179   -3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.9007   -4.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    1.5666   -2.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6898   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    3.5228    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    3.5577   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    2.4617    0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8242    2.1044   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    2.4298   -0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7481    3.0240   -1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    3.4504    0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6454    4.7381    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    3.7742    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    4.8266    0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    1.1227   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0766    0.9562    1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    1.6222    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.2407    3.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    2.5307    1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.9456   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -0.5166   -1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0161   -1.0589    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -0.7445   -2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.0589   -1.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6980   -2.3789   -0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -3.3699   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -4.8056   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -3.1597   -2.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.0897   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1631   -0.7365    0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9220   -1.8483    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.9642    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -3.1312    2.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -1.0705    3.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.8106    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -2.7867    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.3856   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -4.3837   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -3.6371   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -3.2239   -3.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.5401    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -1.4791   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -2.5779    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   -2.8491    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075   -2.0514    4.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -0.9625    4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.7506   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    0.5034   -4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.8741   -5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.2534   -4.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    4.5639    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    3.4607    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    3.0949    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    4.1157   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    2.8556   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    4.2703   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    1.8682    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    3.1824   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    3.1260    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    5.3915   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    4.6320    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    5.3033    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.4128    3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    0.1680    3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309    1.8659    3.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.5735   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    1.2403   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625   -0.4432    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -1.0298    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -2.0802   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.1950   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.0204   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -5.4985   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -4.8796   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -4.9869   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.2647   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -0.0772    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -3.9307    3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -2.8366    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -3.5768    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 32  1  0
 32 33  2  0
 32 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 34  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 36 38  2  0
 28 30  1  0
 48 34  1  0
 17 12  1  0
 23 26  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 30 78  1  1
 26 76  1  1
 29 77  1  0
 39 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  6
 46 92  1  0
 46 93  1  0
 46 94  1  0
 48 95  1  6
 49 96  1  1
 52 97  1  0
 52 98  1  0
 52 99  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  6
  6 57  1  0
  6 58  1  0
  6 59  1  0
  8 60  1  1
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  6
 21 67  1  0
 21 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
M  END


  Mrv1652309042214282D          

 53 56  0  0  1  0            999 V2000
    3.3429    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    3.0972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1154    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    3.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7397    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    4.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    5.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    2.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2322    2.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    1.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4998    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.1628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7176   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.2128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8729   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3561   -0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9996    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4173    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2762    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4568    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 43  1  6  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0194756

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O16/c1-17-27(47-19(3)38)25-30(49-21(5)40)35(10,45)16-36(25,52-23(7)42)37(46)18(2)26(43)31(53-37)34(8,9)32(50-22(6)41)29(28(17)48-20(4)39)51-33(44)24-14-12-11-13-15-24/h11-15,18,25,27-32,45-46H,1,16H2,2-10H3/t18-,25+,27+,28+,29-,30-,31-,32-,35-,36-,37-/m1/s1

> <INCHI_KEY>
JUCOOGZXMGBGJB-ZCOWVJLVSA-N

> <FORMULA>
C37H46O16

> <MOLECULAR_WEIGHT>
746.759

> <EXACT_MASS>
746.278585401

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34745281659713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate

> <JCHEM_LOGP>
2.1747258363333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.022321800774023

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.564369945699484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2764930644092853

> <JCHEM_POLAR_SURFACE_AREA>
224.55999999999995

> <JCHEM_REFRACTIVITY>
176.12720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.240   5.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.372   4.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.292   5.781   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.682   7.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.152   7.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.542   8.788   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.233   6.139   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.822   5.603   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.714   6.858   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.074   8.258   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.541   8.404   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.966   9.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.326  10.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.218  12.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.751  12.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.392  10.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.499   9.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.556   4.086   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.634   5.185   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.125   4.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.203   5.902   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.902   3.643   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.955   3.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.425   3.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.458   3.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.776   1.913   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.266   1.611   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.202   0.304   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.806  -1.184   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.843  -0.397   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.963  -1.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.149   0.419   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.577  -0.157   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.673   0.483   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.131  -0.987   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.088  -2.120   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.547  -3.590   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.585  -1.782   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.516  -0.534   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.192   0.251   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.733   0.744   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.549  -1.148   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.529   1.754   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.512   2.910   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.002   2.607   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.509   1.148   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.985   3.764   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.063   1.897   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.982   3.132   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.453   3.311   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.843   4.725   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.313   4.904   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.762   5.960   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32                                                            
CONECT   34   28   35   39   48                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   34   49                                                  
CONECT   49   48    2   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-Pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0,]hexadecan-10-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₆

Average Mass

746.7590 Da

Monoisotopic Mass

746.27859 Da

IUPAC Name

(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate

Traditional Name

(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,15R)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C(=O)[C@H]2O[C@@]1(O)[C@]1(C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C2(C)C)OC(C)=O

InChI Identifier

InChI=1S/C37H46O16/c1-17-27(47-19(3)38)25-30(49-21(5)40)35(10,45)16-36(25,52-23(7)42)37(46)18(2)26(43)31(53-37)34(8,9)32(50-22(6)41)29(28(17)48-20(4)39)51-33(44)24-14-12-11-13-15-24/h11-15,18,25,27-32,45-46H,1,16H2,2-10H3/t18-,25+,27+,28+,29-,30-,31-,32-,35-,36-,37-/m1/s1

InChI Key

JUCOOGZXMGBGJB-ZCOWVJLVSA-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 kansui	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
3-furanone
Monocyclic benzene moiety
Cyclitol or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.17	ChemAxon
pKa (Strongest Acidic)	10.56	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	224.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	176.13 m³·mol⁻¹	ChemAxon
Polarizability	73.35 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

162999392

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,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate (NP0194756)

MOL for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

3D MOL for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

3D SDF for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

3D-SDF for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

PDB for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

3D PDB for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

SMILES for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

INCHI for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

Structure for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)

3D Structure for NP0194756 ((1r,2r,4r,5r,6s,7r,9s,10s,11s,13s,15r)-2,5,7,9,11-pentakis(acetyloxy)-1,4-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate)