NP-MRD: Showing NP-Card for 9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate (NP0296934)

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Record Information

Version

2.0

Created at

2022-09-10 06:50:09 UTC

Updated at

2022-09-10 06:50:09 UTC

NP-MRD ID

NP0296934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate

Description

9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-2-yl 2-methylbutanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate is found in Euphorbia pithyusa. 9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-2-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519312D          

 48 51  0  0  0  0            999 V2000
    7.5509    4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    2.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -2.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -2.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -3.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    3.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    4.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -1.1701    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
  8 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    4.3410    4.8917   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    4.4039   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    3.5901    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    4.1281    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    2.2223    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.3015    1.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5444    0.5011    1.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4280    0.0207    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6875   -1.2378   -1.6679 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1285   -3.4125   -0.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -3.0419    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -1.7975    0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0485   -1.4170    3.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.9287    4.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -1.8861    3.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1862   -0.0170   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7919    0.9082   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7812   -1.8751   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8336    2.2479    3.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1472   -4.3872   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -4.2724   -3.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1903    5.2286   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 43  1  0
 43 41  1  0
 41 42  1  0
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 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 22 46  1  0
 46 47  1  0
 46 48  1  0
 29 37  1  0
 10 45  1  0
 29 20  1  0
 46 21  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 43 91  1  0
 43 92  1  0
 41 87  1  6
 42 88  1  0
 42 89  1  0
 42 90  1  0
 37 86  1  6
 45 96  1  1
  6 54  1  1
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  7 55  1  1
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  6
 21 69  1  1
 22 70  1  1
 23 71  1  0
 23 72  1  0
 24 73  1  1
 27 74  1  0
 27 75  1  0
 27 76  1  0
 30 77  1  0
 30 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
M  END


  Mrv1533004231519312D          

 48 51  0  0  0  0            999 V2000
    7.5509    4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    2.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -2.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -2.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -3.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    3.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    4.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -1.1701    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
  8 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C2C(OC(=O)CC)C(C)CC2(O)C(=O)C(C)(OC(C)=O)C2C3C(CC(OC(C)=O)C12COC(=O)C(C)C)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-12-18(5)31(41)47-29-26-27(46-24(39)13-2)19(6)15-36(26,43)32(42)34(11,48-21(8)38)28-25-22(33(25,9)10)14-23(45-20(7)37)35(28,29)16-44-30(40)17(3)4/h17-19,22-23,25-29,43H,12-16H2,1-11H3

> <INCHI_KEY>
ZFPRYBONBGSXDA-UHFFFAOYSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.816

> <EXACT_MASS>
678.361527179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.72311784585143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.48646519133333

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584748109269007

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8552311770057353

> <JCHEM_POLAR_SURFACE_AREA>
168.8

> <JCHEM_REFRACTIVITY>
168.94100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      14.095   8.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.938   7.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.939   5.708   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.573   5.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.006   4.225   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.637   5.057   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.523   2.512   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.353   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.594   0.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.039   0.777   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.656   1.402   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.340   1.636   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.059   3.068   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.917   1.150   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.399   1.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.993  -0.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.490  -1.036   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.138  -1.713   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.656  -1.296   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.232  -2.851   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.491  -2.303   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.819  -3.898   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.977  -2.021   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.470  -2.554   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.540  -3.737   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.583  -5.153   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.824  -6.759   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.071  -5.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.254  -0.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724  -0.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.807   0.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.419   1.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.949   1.989   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.601   3.265   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.117   4.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.484   4.095   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.621   5.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.866   0.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.151   2.593   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.495   4.407   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.019   6.236   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.575   6.707   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.470   7.811   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.972   8.256   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.628   9.428   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.194  -1.014   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.703  -0.351   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.074  -2.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   38                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33    8   29   39                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   31   30   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0,.0,]pentadecan-2-yl 2-methylbutanoic acid	Generator
9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₂

Average Mass

678.8160 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate

Traditional Name

9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C2C(OC(=O)CC)C(C)CC2(O)C(=O)C(C)(OC(C)=O)C2C3C(CC(OC(C)=O)C12COC(=O)C(C)C)C3(C)C

InChI Identifier

InChI=1S/C36H54O12/c1-12-18(5)31(41)47-29-26-27(46-24(39)13-2)19(6)15-36(26,43)32(42)34(11,48-21(8)38)28-25-22(33(25,9)10)14-23(45-20(7)37)35(28,29)16-44-30(40)17(3)4/h17-19,22-23,25-29,43H,12-16H2,1-11H3

InChI Key

ZFPRYBONBGSXDA-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 pithyusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Carane monoterpenoid
Monoterpenoid
Fatty acid ester
Alpha-acyloxy ketone
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	3.82	ALOGPS
logP	4.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	168.8 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	168.94 m³·mol⁻¹	ChemAxon
Polarizability	71.72 Å³	ChemAxon
Number of Rings	4	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

85211564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate (NP0296934)

MOL for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

3D MOL for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

3D SDF for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

3D-SDF for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

PDB for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

3D PDB for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

SMILES for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

INCHI for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

Structure for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)

3D Structure for NP0296934 (9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-1-{[(2-methylpropanoyl)oxy]methyl}-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylbutanoate)