NP-MRD: Showing NP-Card for (1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate (NP0223984)

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Record Information

Version

2.0

Created at

2022-09-06 02:13:46 UTC

Updated at

2022-09-06 02:13:47 UTC

NP-MRD ID

NP0223984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate

Description

(1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-9-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,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate is found in Euphorbia kansui. Based on a literature review very few articles have been published on (1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-9-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204132D          

 56 60  0  0  1  0            999 V2000
    3.8677   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0953    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    3.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    4.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7779    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    1.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2296   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8975   -2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7777   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 51 46  1  6  0  0  0
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -1.3177    1.8348   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.0363    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    0.8881    0.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9677    2.1378    0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    2.2298    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    3.5004    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.2200    2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.5233   -0.7884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2468    1.4136   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.2584   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.2986   -2.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    3.1649   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    4.0001   -3.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    4.8668   -3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    4.9030   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    4.0626   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    3.2021   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.9057   -0.6241 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6090   -1.0776    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.7190    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.2779    1.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.7455    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.3974    3.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -2.4444    4.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -1.8130    4.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842   -1.1521    2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -1.1233    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.6312   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.8536   -3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.9287   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.9432   -2.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6064   -3.3393   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -3.1701   -2.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0669   -2.2172   -2.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0475   -2.7265   -3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.2606   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -3.0431   -0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.2924   -0.7778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0531   -0.5606   -1.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.2413   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    0.9791   -3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    0.3298   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   -2.3036   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -2.1562    0.7130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2356   -2.0625    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -0.9105    1.3087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9250    0.1949    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    0.8717    2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    2.0473    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    0.4285    3.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.8092    0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1211    0.4124    0.9624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6271    0.2489    2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    1.0056    3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.7219    4.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    1.9590    3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    2.0567   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6045    0.1937    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    3.5035    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.3210    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    3.5036    3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.5710   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    3.9794   -3.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    5.5158   -4.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    5.5736   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    4.0891   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    2.5470   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -1.4388   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -2.8730    3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -2.9578    5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -1.8452    4.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -0.6744    2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.6094    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.3164   -3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -0.2414   -3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -1.6484   -3.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -0.9940   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.6395   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.4146   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -3.7438   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -4.2302   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.1917   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.9220   -3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -3.1211   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.5195   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.1392   -3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.9544   -3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    0.3036   -4.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -3.3491   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -2.1184   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367   -3.0121    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.7362   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007   -0.9997    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5992   -2.4272    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.1440    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2564   -1.7332    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    1.2306    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.0872    4.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    1.1416    5.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.3989    4.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51100  1  1
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 52101  1  1
 55102  1  0
 55103  1  0
 55104  1  0
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 31 81  1  6
 33 82  1  6
 34 83  1  6
 35 84  1  0
 35 85  1  0
 35 86  1  0
M  END


  Mrv1652309062204132D          

 56 60  0  0  1  0            999 V2000
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    3.0953    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4788    1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7211    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3798    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6806   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4926   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2296   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8975   -2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7777   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0168   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 51 46  1  6  0  0  0
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0223984

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23+,30+,31-,32-,33-,34-,35+,37-,38-,42+/m0/s1

> <INCHI_KEY>
PJXPCKIXYVFTNT-PIKCBPGDSA-N

> <FORMULA>
C42H48O14

> <MOLECULAR_WEIGHT>
776.832

> <EXACT_MASS>
776.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.82800154209855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-9-yl benzoate

> <JCHEM_LOGP>
5.802867305000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.680096748767205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207935324349769

> <JCHEM_POLAR_SURFACE_AREA>
187.39999999999998

> <JCHEM_REFRACTIVITY>
193.92100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.220  -1.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.233  -0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.764   0.811   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.778   1.994   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.685   3.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.323   4.622   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.361   3.326   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.282   1.074   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.813   2.520   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.826   3.702   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.309   3.439   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.357   5.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.371   6.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.902   7.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.420   8.039   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.406   6.856   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.875   5.411   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.268  -0.109   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.785   0.154   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.317   1.600   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.330   2.783   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.834   1.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.365   3.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.882   3.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.869   2.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.338   0.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.820   0.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.737  -1.554   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.073  -0.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.253  -1.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.723  -2.737   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.710  -3.919   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.192  -4.182   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.675  -4.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.144  -5.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.689  -3.262   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.968  -2.405   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.171  -3.525   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.029  -4.805   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.349  -6.187   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.207  -7.466   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.813  -6.290   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.351  -4.829   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.858  -4.452   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.675  -5.438   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.755  -2.915   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.452  -2.095   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.090  -2.814   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.031  -4.353   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.214  -1.994   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.185  -2.343   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.716  -0.897   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.730   0.286   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.212   0.023   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.681  -1.423   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.226   1.205   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
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   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   18   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31   33                                                       
CONECT   33   32   31   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43   51                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   38   52                                                  
CONECT   52   51    2   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-Tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0,]hexadecan-9-yl benzoic acid	Generator

Chemical Formula

C₄₂H₄₈O₁₄

Average Mass

776.8320 Da

Monoisotopic Mass

776.30441 Da

IUPAC Name

(1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-9-yl benzoate

Traditional Name

(1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-9-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23+,30+,31-,32-,33-,34-,35+,37-,38-,42+/m0/s1

InChI Key

PJXPCKIXYVFTNT-PIKCBPGDSA-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
Alpha-acyloxy ketone
Benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.8	ChemAxon
pKa (Strongest Acidic)	15.68	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	187.4 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.92 m³·mol⁻¹	ChemAxon
Polarizability	77.83 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

163032440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate (NP0223984)

MOL for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

3D MOL for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

3D SDF for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

3D-SDF for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

PDB for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

3D PDB for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

SMILES for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

INCHI for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

Structure for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)

3D Structure for NP0223984 ((1r,3r,4s,6r,8r,9s,10s,12r,13r,14s,15s)-1,10,12,14-tetrakis(acetyloxy)-8-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-9-yl benzoate)