NP-MRD: Showing NP-Card for (1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate (NP0251424)

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Record Information

Version

2.0

Created at

2022-09-07 14:37:02 UTC

Updated at

2022-09-07 14:37:02 UTC

NP-MRD ID

NP0251424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate

Description

(1S,2S,3aS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate 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. (1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate is found in Euphorbia serrulata. Based on a literature review very few articles have been published on (1S,2S,3aS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216372D          

 54 56  0  0  1  0            999 V2000
    6.7463    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    1.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0659    0.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2828    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4668    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    1.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0740    1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    2.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2270    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    3.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8064    3.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    4.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    4.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    4.0665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2239    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    2.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9857    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
   -5.1014   -3.3140   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -1.9368   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -0.9744   -2.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -1.6623   -1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.3217   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7200   -0.1095   -1.7558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9941   -0.3149   -3.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.6742   -4.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    0.3104   -5.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.8343   -3.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.0395   -1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7019   -2.1460   -2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.8719   -0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -2.8111    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -3.7488    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.8698   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.6263   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.1759   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.3462   -0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5672   -0.3671    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027   -1.4700    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -1.7266   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.2773    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -3.3443    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   -4.1633    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -3.9095    3.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -2.8420    3.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -2.0233    2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.8264   -0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1789    2.3967    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    2.2761   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    3.6166   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    4.0606   -3.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    4.4149   -1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.3978   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.1718    0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2266    0.9289    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    1.6443    2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    1.3801    3.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.5551    3.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.3944    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    0.6308    2.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    2.3816    1.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6550    3.8055    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    2.2992    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.8431    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    1.2983    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    2.3681   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.9679    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.0033    0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1062   -1.0454    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -1.8167    1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -2.8946    2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -1.5699    2.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8362   -4.0305   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -3.2903   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.3172   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    0.9503   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.1902   -6.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -0.4106   -5.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -0.2730   -5.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -2.7566   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.6172   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.5235   -3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.7290    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -3.9048    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -3.3537    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.2288   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -0.0616   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -3.6167   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -4.9998    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -4.5352    3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.6413    4.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.1981    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    2.8331   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.6755    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8381    2.6756    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5264    3.3074    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    2.2281   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631    1.9104    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    0.3022    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.4037    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -0.1380    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -2.6666    3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -3.8819    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -2.9197    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 50  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 29  1  0
 29 30  1  0
 29 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 29 31  1  6
 31 32  1  0
 32 33  1  0
 32 34  2  0
 41 43  1  0
 36 18  1  0
 28 23  1  0
 44 88  1  0
 44 89  1  0
 44 90  1  0
 43 87  1  6
 45 91  1  0
 46 92  1  0
 48 93  1  0
 48 94  1  0
 48 95  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
 50 99  1  1
 53100  1  0
 53101  1  0
 53102  1  0
  5 58  1  6
  1 55  1  0
  1 56  1  0
  1 57  1  0
  6 59  1  6
  9 60  1  0
  9 61  1  0
  9 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 17 69  1  0
 19 70  1  6
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 35 82  1  0
 35 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652309072216372D          

 54 56  0  0  1  0            999 V2000
    6.7463    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    1.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0659    0.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2828    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4668    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    1.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0740    1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    2.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2270    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    3.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8064    3.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    4.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    4.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    4.0665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2239    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    2.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9857    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0251424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1\C=C\C(C)(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@](C)(OC(C)=O)\C=C2/[C@H](OC(=O)C3=CC=CC=C3)[C@](C)(C[C@@]2(OC(C)=O)C1=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O15/c1-21-17-18-36(8,9)33(49-23(3)41)30(48-22(2)40)34(50-24(4)42)37(10,52-25(5)43)19-29-32(51-35(47)28-15-13-12-14-16-28)38(11,53-26(6)44)20-39(29,31(21)46)54-27(7)45/h12-19,21,30,32-34H,20H2,1-11H3/b18-17+,29-19+/t21-,30+,32+,33+,34+,37-,38+,39+/m1/s1

> <INCHI_KEY>
JFFQLHCQHIEMAK-DOHFVBNCSA-N

> <FORMULA>
C39H48O15

> <MOLECULAR_WEIGHT>
756.798

> <EXACT_MASS>
756.299320846

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8556013519355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3aS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate

> <JCHEM_LOGP>
3.6066631646666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741494510631167

> <JCHEM_PKA_STRONGEST_BASIC>
-6.159039440213373

> <JCHEM_POLAR_SURFACE_AREA>
201.17

> <JCHEM_REFRACTIVITY>
187.02690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3aS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,3H,5H,9H,10H,11H-cyclopenta[12]annulen-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.593   0.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.499   1.947   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.891   3.436   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.014   1.542   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.920   2.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.590   1.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.995   0.364   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.484  -0.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.568   1.066   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.889  -1.513   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.050   1.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.605   1.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.324   0.328   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.148  -0.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.699  -0.146   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.422  -2.182   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.274   3.174   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.937   3.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.474   3.456   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.005   1.989   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.500   1.662   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.536   2.802   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.030   0.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.066  -0.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.596  -2.411   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.909  -2.738   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.944  -1.598   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.475  -0.131   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.564   4.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.424   3.662   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.415   5.723   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.048   5.241   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.197   6.267   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.361   3.733   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.463   5.948   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.930   5.478   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.372   6.913   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.850   7.148   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.886   5.947   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.292   8.583   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.694   6.815   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.601   7.899   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.025   7.591   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.018   9.131   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.362   6.827   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.902   6.833   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.677   5.503   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.127   4.983   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.662   6.687   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.684   3.963   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.173   3.571   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.258   4.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.853   6.150   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.747   4.272   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36                                                       
CONECT   36   35   18   37   41                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47    5   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3AS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoic acid	Generator

Chemical Formula

C₃₉H₄₈O₁₅

Average Mass

756.7980 Da

Monoisotopic Mass

756.29932 Da

IUPAC Name

(1S,2S,3aS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate

Traditional Name

(1S,2S,3aS,5R,9R,10S,11S,12R)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1H,3H,5H,9H,10H,11H-cyclopenta[12]annulen-1-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1\C=C\C(C)(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@](C)(OC(C)=O)\C=C2/[C@H](OC(=O)C3=CC=CC=C3)[C@](C)(C[C@@]2(OC(C)=O)C1=O)OC(C)=O

InChI Identifier

InChI=1S/C39H48O15/c1-21-17-18-36(8,9)33(49-23(3)41)30(48-22(2)40)34(50-24(4)42)37(10,52-25(5)43)19-29-32(51-35(47)28-15-13-12-14-16-28)38(11,53-26(6)44)20-39(29,31(21)46)54-27(7)45/h12-19,21,30,32-34H,20H2,1-11H3/b18-17+,29-19+/t21-,30+,32+,33+,34+,37-,38+,39+/m1/s1

InChI Key

JFFQLHCQHIEMAK-DOHFVBNCSA-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 serrulata	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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Benzenoid
Monocyclic benzene moiety
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	3.61	ChemAxon
pKa (Strongest Acidic)	14.74	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	201.17 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	187.03 m³·mol⁻¹	ChemAxon
Polarizability	74.86 Å³	ChemAxon
Number of Rings	3	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

163185380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate (NP0251424)

MOL for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D MOL for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D SDF for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D-SDF for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

PDB for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D PDB for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

SMILES for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

INCHI for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

Structure for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D Structure for NP0251424 ((1s,2s,3as,5r,9r,10s,11s,12r)-2,3a,9,10,11,12-hexakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)