NP-MRD: Showing NP-Card for 3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate (NP0177902)

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Record Information

Version

2.0

Created at

2022-09-03 15:48:32 UTC

Updated at

2022-09-03 15:48:32 UTC

NP-MRD ID

NP0177902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3A,9,10,11,12-pentakis(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. 3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate is found in Euphorbia hyssopifolia. 3A,9,10,11,12-pentakis(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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500052D          

 50 52  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -3.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -2.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -4.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -4.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1321   -4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 33  1  4  0  0  0
 39 40  2  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
   -2.0812    2.8944    4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.9791    3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.5626    3.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    1.5523    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.6799    1.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5350   -0.6490    1.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1968   -0.9547    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -1.1963    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -1.5115   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -1.1500    1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.8228    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.5602    3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -2.9826    2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -2.2231    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -2.9713    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -3.3330   -1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1678   -3.8636   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -2.3281   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -2.5325   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.1380   -2.2689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9710   -1.4761   -3.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.6860   -4.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.1553   -5.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.5067   -4.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.7942   -2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.0258   -1.9506 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5853    1.1617   -2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.4221   -0.9620 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3936   -1.7989    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4637    4.4511   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    3.1045   -2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.3247   -0.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2586    1.8697   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  1  0
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 36 37  2  0
 28 26  1  0
 37 32  1  0
 18 20  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 26 76  1  1
 25 74  1  0
 25 75  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  6
 49 94  1  0
 49 95  1  0
 49 96  1  0
  5 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 55  1  1
  9 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  1
 17 68  1  0
 17 69  1  0
 17 70  1  0
 28 80  1  1
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
M  END


  Mrv1533004181500052D          

 50 52  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -3.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -2.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -4.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -4.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 33  1  4  0  0  0
 39 40  2  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(C)=O)C(=CC(C)(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C2=O)C1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O13/c1-20-16-17-35(8,9)32(46-23(4)39)30(45-22(3)38)33(47-24(5)40)36(10,49-25(6)41)19-28-29(48-34(44)27-14-12-11-13-15-27)21(2)18-37(28,31(20)43)50-26(7)42/h11-17,19-21,29-30,32-33H,18H2,1-10H3

> <INCHI_KEY>
HXMJADWUMPWCNP-UHFFFAOYSA-N

> <FORMULA>
C37H46O13

> <MOLECULAR_WEIGHT>
698.762

> <EXACT_MASS>
698.293841541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40998862497656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a,9,10,11,12-pentakis(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

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.39763152533333

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.774036992860008

> <JCHEM_PKA_STRONGEST_BASIC>
-6.218681833813776

> <JCHEM_POLAR_SURFACE_AREA>
174.87

> <JCHEM_REFRACTIVITY>
176.39089999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -1.320  -3.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.188  -3.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.326  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.664  -3.073   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.817  -1.541   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.565  -0.643   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.162  -1.277   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.718   0.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.126  -2.589   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.276  -3.613   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.438  -1.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.287  -0.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.900  -0.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.050  -1.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.738  -3.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.946  -2.174   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.278  -3.174   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.889  -4.152   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.351  -3.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.662  -2.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.124  -1.676   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.512  -1.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.577  -5.661   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.727  -6.685   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.189  -6.200   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.501  -4.692   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.340  -7.224   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.115  -6.145   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.804  -7.653   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.954  -8.677   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.416  -8.193   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.642 -10.185   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.965  -5.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.156  -6.432   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.188  -6.645   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.980  -7.600   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.203  -9.124   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.549  -7.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.503  -5.605   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.353  -4.581   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.822  -4.751   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.060  -6.089   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.480  -6.098   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.258  -4.769   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.243  -7.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.465  -8.765   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.227 -10.103   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.767 -10.112   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.545  -8.783   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.783  -7.445   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   40                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40                                                       
CONECT   40   39    4   41                                                  
CONECT   41   40    2   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
3a,9,10,11,12-Pentakis(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

C₃₇H₄₆O₁₃

Average Mass

698.7620 Da

Monoisotopic Mass

698.29384 Da

IUPAC Name

3a,9,10,11,12-pentakis(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

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

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(C)=O)C(=CC(C)(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C2=O)C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H46O13/c1-20-16-17-35(8,9)32(46-23(4)39)30(45-22(3)38)33(47-24(5)40)36(10,49-25(6)41)19-28-29(48-34(44)27-14-12-11-13-15-27)21(2)18-37(28,31(20)43)50-26(7)42/h11-17,19-21,29-30,32-33H,18H2,1-10H3

InChI Key

HXMJADWUMPWCNP-UHFFFAOYSA-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 hyssopifolia	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

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
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	2.8	ALOGPS
logP	4.4	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	174.87 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	176.39 m³·mol⁻¹	ChemAxon
Polarizability	71.41 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

74992773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate (NP0177902)

MOL for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D MOL for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D SDF for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D-SDF for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

PDB for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D PDB for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

SMILES for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

INCHI for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

Structure for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)

3D Structure for NP0177902 (3a,9,10,11,12-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-4-oxo-1h,2h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate)