NP-MRD: Showing NP-Card for (1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate (NP0312228)

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Record Information

Version

2.0

Created at

2022-09-11 08:50:16 UTC

Updated at

2022-09-11 08:50:16 UTC

NP-MRD ID

NP0312228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate

Description

Gagunin J belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on gagunin J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210502D          

 48 50  0  0  1  0            999 V2000
    7.0025   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -4.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -5.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547   -5.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6705   -6.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -7.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -6.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024   -7.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -6.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -6.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -5.2632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -5.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -4.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6799   -4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -3.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -4.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3284   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -3.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1291   -2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5252   -4.3860    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  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  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
 44 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -5.8343    1.2771   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    2.4872   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    2.2577   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686    1.1323   -1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.8140   -2.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.4557   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.6253   -0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0700   -1.9012   -0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0198   -1.9838   -1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -2.2758   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4817   -3.2967    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -4.5465    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -2.3924    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.0642    0.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7581   -0.4745    1.8683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1192   -1.0644    1.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3551   -2.3821    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -2.4255    3.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -2.6182    2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -0.8980    0.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2746   -1.9419   -0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -2.6564   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -2.3787   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -3.7498   -2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -4.3771   -2.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -4.9455   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    0.4392    0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9564    1.4249   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    2.1893   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    2.0505   -2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    3.1666   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    3.9266   -2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.9101    1.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0762    1.5503    2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    1.8102    1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5416    2.9016    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    4.2144    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8353    6.6102    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    6.8450    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4579   -0.2064    0.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2496   -0.0568    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7726    3.3221   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    2.7816   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    2.0448   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    3.1825   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.7253   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0084   -1.4603   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -2.4381   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3349    0.0727    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  1  0
 24 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  7 47  1  0
 47 48  1  1
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 46 39  1  0
 39 40  1  0
 40 41  1  0
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 41 43  1  0
 43 44  1  0
 44 45  1  0
 39 37  1  0
 37 38  1  1
 37 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 31 24  1  0
 37 19  1  0
 47 18  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 29 80  1  0
 29 81  1  0
 28 78  1  0
 28 79  1  0
 24 77  1  1
 20 69  1  1
 21 70  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
 19 68  1  1
 18 67  1  6
 17 66  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 13 61  1  6
 14 62  1  0
  8 57  1  1
 11 58  1  0
 11 59  1  0
 11 60  1  0
  7 56  1  6
  3 54  1  0
  3 55  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48104  1  0
 48105  1  0
 48106  1  0
 46102  1  0
 46103  1  0
 39 94  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 31 85  1  6
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
M  END


  Mrv1652309112210502D          

 48 50  0  0  1  0            999 V2000
    7.0025   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -4.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -5.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547   -5.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6705   -6.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -7.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -6.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024   -7.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -6.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -6.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -5.2632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -5.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -4.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6799   -4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -3.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -4.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3284   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -3.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1291   -2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5252   -4.3860    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  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  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
 44 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0312228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-11-15-26(40)45-24-19-36(9)23(18-21(7)31(43)33(44-22(8)38)34(36)48-28(42)17-13-3)30-29(20(5)6)32(46-27(41)16-12-2)35(37(24,30)10)47-25(39)14-4/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
ACETYDTUPLBCGS-NHSDXWANSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.55099149207553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl butanoate

> <JCHEM_LOGP>
5.824645545333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515284385237322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.448214609897195

> <JCHEM_POLAR_SURFACE_AREA>
151.73

> <JCHEM_REFRACTIVITY>
175.1151

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1H,2H,3H,4H,5H,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.071  -7.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.942  -8.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.471  -7.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.342  -9.024   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.685 -10.525   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.870  -8.570   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.741  -9.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.195 -11.089   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.718 -11.318   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.281 -12.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.804 -12.982   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.321 -13.956   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.328 -12.361   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.098 -13.695   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.792 -12.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.230 -13.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.745 -11.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.974  -9.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.641  -9.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.176  -9.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.700 -10.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.806 -11.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.731 -12.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.271  -8.285   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.269  -8.285   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.039  -6.951   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.269  -5.617   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.579  -6.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.349  -5.617   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.889  -5.617   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.176  -7.039   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.700  -5.574   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.731  -4.430   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.237  -4.750   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.255  -2.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.285  -1.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.641  -7.515   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.480  -5.983   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.974  -6.745   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.974  -5.205   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.308  -4.435   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.308  -2.895   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.642  -5.205   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.975  -4.435   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.309  -5.205   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.308  -7.515   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.308  -9.055   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.580  -8.187   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   47                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   31   19   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   39   47                                                       
CONECT   47   46   18    7   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CC

InChI Identifier

InChI=1S/C37H58O11/c1-11-15-26(40)45-24-19-36(9)23(18-21(7)31(43)33(44-22(8)38)34(36)48-28(42)17-13-3)30-29(20(5)6)32(46-27(41)16-12-2)35(37(24,30)10)47-25(39)14-4/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1

InChI Key

ACETYDTUPLBCGS-NHSDXWANSA-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

Not Available

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
Sesquiterpenoid
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039237

Chemspider ID

23342904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25135700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate (NP0312228)

MOL for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D MOL for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D SDF for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D-SDF for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

PDB for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D PDB for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

SMILES for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

INCHI for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

Structure for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D Structure for NP0312228 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-3-(propanoyloxy)-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)