NP-MRD: Showing NP-Card for (1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate (NP0224439)

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Record Information

Version

1.0

Created at

2022-09-06 02:47:48 UTC

Updated at

2022-09-06 02:47:48 UTC

NP-MRD ID

NP0224439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

Description

(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-12-yl benzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate is found in Euphorbia esula. Based on a literature review very few articles have been published on (1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-12-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204472D          

 52 56  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
    3.3798    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 O   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
    2.0385    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2505    0.0000 C   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
    4.9650   -0.0581    0.0000 C   0  0  0  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
    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  2  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  2  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
    2.2419   -1.2550    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4001    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  1  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
    1.5311   -2.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4138   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378   -3.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -4.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -3.8841    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    1.3704    0.3266   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.7135   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.4890    0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0025    0.0794   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4236   -0.1231    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4521   -1.8082    1.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.8881    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -3.6290    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.7960    2.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -2.6637    1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7694   -3.0862    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.7040    0.8098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0207   -3.1209    0.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2586   -3.7482    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0
 30 29  1  0
 29 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  0
 45 47  1  1
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 27  1  0
 27 28  1  6
 27 25  1  0
 25 26  2  0
 25 23  1  0
 20 22  1  0
 12  7  1  0
 39 34  1  0
 27 29  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 23 71  1  6
 22 70  1  1
 20 69  1  6
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 13 61  1  1
 14 62  1  0
  3 55  1  1
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
  1 53  1  0
  1 54  1  0
 30 77  1  6
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 29 76  1  1
 40 83  1  1
 43 84  1  0
 43 85  1  0
 43 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  6
 51 92  1  0
 51 93  1  0
 51 94  1  0
 28 75  1  0
M  END


  Mrv1652309062204472D          

 52 56  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
    3.3798    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 O   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
    2.0385    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2505    0.0000 C   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
    4.9650   -0.0581    0.0000 C   0  0  0  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
    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  2  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  2  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
    2.2419   -1.2550    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  1  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
    1.5311   -2.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4138   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -3.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -4.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -3.8841    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224439

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24+,25-,26+,27+,28+,31-,32-,35+,37+,38-/m1/s1

> <INCHI_KEY>
GGNRKDBHYWEODY-ZCXGQHCCSA-N

> <FORMULA>
C38H42O14

> <MOLECULAR_WEIGHT>
722.74

> <EXACT_MASS>
722.257456032

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.58925282646037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

> <JCHEM_LOGP>
3.765593424333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32252502696742

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.551666872332973

> <JCHEM_PKA_STRONGEST_BASIC>
-3.702621370562242

> <JCHEM_POLAR_SURFACE_AREA>
212.55999999999995

> <JCHEM_REFRACTIVITY>
177.508

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-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       6.309   3.439   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.826   3.702   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.323   4.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.805   4.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.819   5.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.350   6.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.867   7.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.854   6.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.282   1.074   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.813   2.520   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.268  -0.109   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.785   0.154   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.737  -1.554   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.073  -0.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.253  -1.826   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.723  -2.737   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.710  -3.919   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.192  -4.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.675  -4.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.144  -5.891   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.689  -3.262   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.968  -2.405   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.171  -3.525   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.029  -4.805   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.185  -2.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.716  -0.897   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.730   0.286   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.212   0.023   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.681  -1.423   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.226   1.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.292   0.942   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.278   2.125   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.747   3.571   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.770   3.834   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.757   2.651   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.755  -2.915   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.452  -2.095   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.090  -2.814   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.031  -4.353   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.214  -1.994   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.858  -4.452   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.639  -5.976   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.319  -4.394   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.351  -4.829   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.924  -6.258   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.972  -7.469   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.545  -8.899   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.448  -7.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   48                                             
CONECT   28   27                                                            
CONECT   29   27   30   40                                                  
CONECT   30   29    2   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   29   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   27   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-Bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0,]hexadecan-12-yl benzoic acid	Generator

Chemical Formula

C₃₈H₄₂O₁₄

Average Mass

722.7400 Da

Monoisotopic Mass

722.25746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24+,25-,26+,27+,28+,31-,32-,35+,37+,38-/m1/s1

InChI Key

GGNRKDBHYWEODY-ZCXGQHCCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia esula	LOTUS Database	35616633

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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

8548154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10372710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate (NP0224439)

MOL for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D MOL for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D SDF for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D-SDF for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

PDB for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D PDB for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

SMILES for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

INCHI for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

Structure for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D Structure for NP0224439 ((1s,3r,4s,6s,9r,10s,12r,13s,14r,15s,16s)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)