NP-MRD: Showing NP-Card for (1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate (NP0214461)

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Record Information

Version

2.0

Created at

2022-09-05 13:45:55 UTC

Updated at

2022-09-05 13:45:56 UTC

NP-MRD ID

NP0214461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate

Description

Esulatin F belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. (1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate is found in Euphorbia esula. Based on a literature review very few articles have been published on Esulatin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215452D          

 50 51  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    1.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 34 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
 45 40  1  6  0  0  0
 28 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
    0.0828   -2.1009   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.7504   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.0510   -1.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9468    1.3852   -1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    2.2454   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    3.6695   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    4.0657   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    3.8077   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.4730   -1.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7517   -1.5168   -2.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.3411   -3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -2.4234   -4.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -0.1767   -4.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -0.4835   -0.3816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9178    0.5229   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    1.5558    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    2.5658    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.7278    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -1.7187    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -2.2675   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.3669    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -2.8393    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -3.1449    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -2.6476    1.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8135   -3.5903    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.2295    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.5578    2.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -0.3911    1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7195    0.9939    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.7447    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.2255    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    1.3179    3.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -0.4809    2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.6066    2.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4769    0.2863    2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.8970    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -2.5701    3.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -3.9377    3.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -2.0098    4.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.2252    0.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5550    1.0569    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.7388   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    3.2131   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    1.0509   -0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.7065    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3310   -0.1755   -0.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3631   -0.4111   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.5736   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.5020   -3.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    1.7417   -2.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -2.7351   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -2.5229   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1119    2.0897   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2269   -2.9467    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8772   -0.5464   -4.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.6418   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  9  1  0
  9 10  1  0
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 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
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 16 18  2  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
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 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 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
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46  2  1  0
  2  1  2  3
 28 29  1  6
 29 30  1  0
 30 31  1  0
 30 32  2  0
  2  3  1  0
 45 28  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  5 54  1  0
  5 55  1  0
  3 53  1  6
  9 63  1  6
 12 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  1
 17 68  1  0
 17 69  1  0
 17 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  1
 25 80  1  0
 25 81  1  0
 25 82  1  0
 33 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  6
 43 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  6
 46 99  1  1
 49100  1  0
 49101  1  0
 49102  1  0
  1 51  1  0
  1 52  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
M  END


  Mrv1652309052215452D          

 50 51  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    1.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 34 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
 45 40  1  6  0  0  0
 28 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0214461

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O14/c1-18(2)16-44-29-20(4)28(45-21(5)37)27-32(47-23(7)39)35(13,49-25(9)41)17-36(27,50-26(10)42)31(43)19(3)14-15-34(11,12)33(48-24(8)40)30(29)46-22(6)38/h14-15,18-19,27-30,32-33H,4,16-17H2,1-3,5-13H3/b15-14+/t19-,27+,28+,29+,30-,32-,33-,35-,36-/m1/s1

> <INCHI_KEY>
NHJNNLRBLBVYRH-WVTFKXISSA-N

> <FORMULA>
C36H52O14

> <MOLECULAR_WEIGHT>
708.798

> <EXACT_MASS>
708.335706354

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.21130219696155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aS,4R,6S,7R,8S,12R,13aR)-3,4,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-2-yl acetate

> <JCHEM_LOGP>
2.9760363219999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.9653668852757

> <JCHEM_PKA_STRONGEST_BASIC>
-4.191458677822473

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
174.4636

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aR,5R,9S,10R,11S,13R,13aS)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1H,3H,5H,9H,10H,11H,13H,13aH-cyclopenta[12]annulen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.658   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.038   0.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.578   0.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.995   1.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.919   2.765   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   4.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.260   5.349   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.828   4.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.903  -0.606   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.005   0.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.624   1.962   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.141   2.379   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.726   3.038   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.656  -1.949   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.149  -1.568   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.565  -0.086   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.489   1.016   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.057   0.295   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.638  -3.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.147  -4.942   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.158  -3.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.295  -4.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.509  -5.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.969  -5.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.552  -7.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.645  -4.762   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.543  -5.838   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.891  -3.419   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.322  -4.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.798  -5.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.229  -6.504   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.843  -3.864   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.421  -3.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.531  -2.621   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.399  -1.576   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.374  -3.637   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.915  -3.144   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.242  -4.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.613  -1.634   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.451  -1.386   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.993   0.084   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.490   0.423   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.446  -0.709   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.032   1.893   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.909  -1.879   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.696  -0.555   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.620   0.547   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.036   2.030   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.961   3.132   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.529   2.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   45                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   28   46                                                  
CONECT   46   45    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₄

Average Mass

708.7980 Da

Monoisotopic Mass

708.33571 Da

IUPAC Name

(2R,3R,3aS,4R,6S,7R,8S,12R,13aR)-3,4,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-2-yl acetate

Traditional Name

(1R,2R,3aR,5R,9S,10R,11S,13R,13aS)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1H,3H,5H,9H,10H,11H,13H,13aH-cyclopenta[12]annulen-2-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H52O14/c1-18(2)16-44-29-20(4)28(45-21(5)37)27-32(47-23(7)39)35(13,49-25(9)41)17-36(27,50-26(10)42)31(43)19(3)14-15-34(11,12)33(48-24(8)40)30(29)46-22(6)38/h14-15,18-19,27-30,32-33H,4,16-17H2,1-3,5-13H3/b15-14+/t19-,27+,28+,29+,30-,32-,33-,35-,36-/m1/s1

InChI Key

NHJNNLRBLBVYRH-WVTFKXISSA-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 jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Hexacarboxylic acid or derivatives
Alpha-acyloxy ketone
Ketone
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.98	ChemAxon
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	174.46 m³·mol⁻¹	ChemAxon
Polarizability	73.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

23170124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44317787

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,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate (NP0214461)

MOL for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

3D MOL for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

3D SDF for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

3D-SDF for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

PDB for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

3D PDB for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

SMILES for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

INCHI for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

Structure for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)

3D Structure for NP0214461 ((1r,2r,3ar,5r,9s,10r,11s,13r,13as)-1,3a,9,10,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate)