NP-MRD: Showing NP-Card for 6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate (NP0194265)

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Record Information

Version

2.0

Created at

2022-09-04 11:53:46 UTC

Updated at

2022-09-04 11:53:46 UTC

NP-MRD ID

NP0194265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate

Description

6-[10-(Acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]Undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate is found in Aphanamixis polystachya. 6-[10-(Acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]Undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505582D          

 49 54  0  0  0  0            999 V2000
   -0.8454   -6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -4.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -4.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -4.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -5.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6499   -1.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    0.5593    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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 23 29  1  0  0  0  0
 10 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
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 31 45  1  0  0  0  0
 38 45  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
   -1.3214    1.7708    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    1.6116    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.5065    0.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6844   -0.0529   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5695    1.2374    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.9438    0.7582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9231   -0.2663    1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -0.8084    3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.1372    4.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -1.8915    3.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -1.4099    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -1.0829   -1.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3242   -0.9684   -1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0490   -1.9654   -1.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5876   -3.1771   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -2.0314   -3.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.2527   -4.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -0.3298   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    0.2998   -4.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -0.0367   -1.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8175   -0.5950   -1.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1130   -0.2975   -0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1677   -0.7501   -1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0941    0.5391    0.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2218   -0.1279   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.6863    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -0.6189    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9292   -2.3896    2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    1.9416   -0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    1.9566   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.6688    0.6067 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1621    3.8312   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    4.9851   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5478    3.2075    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    3.6929    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    4.7160    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6890   -1.7387    3.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6428    2.8811   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
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 36 83  1  0
 35 79  1  0
 35 80  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 31 73  1  6
 32 74  1  0
 27 72  1  1
 23 70  1  1
 25 71  1  0
  3 52  1  6
  1 50  1  0
  1 51  1  0
 49 93  1  0
 45 91  1  0
 45 92  1  0
 39 87  1  1
 44 90  1  0
 42 89  1  0
 41 88  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
 22 69  1  6
 21 68  1  6
 17 66  1  0
 17 67  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 13 62  1  0
 11 60  1  0
 11 61  1  0
  6 56  1  1
  9 57  1  0
  9 58  1  0
  9 59  1  0
M  END


  Mrv1533004201505582D          

 49 54  0  0  0  0            999 V2000
   -0.8454   -6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -4.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -4.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -4.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -5.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -1.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    0.5593    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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 10 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 31 45  1  0  0  0  0
 38 45  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(C3=COC=C3)C12C)C1(C)C2C3C(=O)OCC2(C)OC3(O)CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3

> <INCHI_KEY>
SYTTZGLQOMBQTM-UHFFFAOYSA-N

> <FORMULA>
C35H44O14

> <MOLECULAR_WEIGHT>
688.723

> <EXACT_MASS>
688.273106097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52537714026059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9408428116666663

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043956643338703

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.34821595501107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.864749845253623

> <JCHEM_POLAR_SURFACE_AREA>
205.32999999999998

> <JCHEM_REFRACTIVITY>
163.38400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2H-inden-4-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.578 -12.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.935 -11.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.816 -10.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.660 -10.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -8.813   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.649  -8.373   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.054  -7.755   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.422  -8.195   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.411  -6.257   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.708  -5.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.351  -3.701   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.124  -3.261   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.481  -1.763   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.142  -0.372   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.470  -2.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.946  -3.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.065  -2.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.303  -4.581   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.526  -3.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.655  -5.318   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.046  -4.658   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.372  -6.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.845  -7.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.107  -8.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.768  -9.773   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.649 -10.831   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.297 -10.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.580  -8.580   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.184  -5.639   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.182  -6.808   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.473  -1.473   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.006  -1.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.136  -0.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.231   0.927   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.662   1.519   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.894   2.854   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.866   2.436   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.822   1.220   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.613   2.541   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.337   0.952   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.402  -0.607   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.905  -1.222   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.947  -2.761   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.837   0.316   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.838  -0.594   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.235  -1.330   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.528  -0.494   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.619   0.593   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.450   1.044   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   31                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   23   10   18   30                                             
CONECT   30   29                                                            
CONECT   31   15   32   33   45                                             
CONECT   32   31                                                            
CONECT   33   31   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   44                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40   45                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44   31   38                                                  
CONECT   46   33   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
6-[10-(Acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0,]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoic acid	Generator
6-[10-(Acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₄

Average Mass

688.7230 Da

Monoisotopic Mass

688.27311 Da

IUPAC Name

6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(C3=COC=C3)C12C)C1(C)C2C3C(=O)OCC2(C)OC3(O)CC1OC(C)=O

InChI Identifier

InChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3

InChI Key

SYTTZGLQOMBQTM-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
Aphanamixis polystachya	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
1,4-dioxepane
Delta valerolactone
Dioxepane
Fatty acid ester
Delta_valerolactone
Oxepane
Monosaccharide
Oxane
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Furan
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.22	ALOGPS
logP	1.94	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	205.33 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.38 m³·mol⁻¹	ChemAxon
Polarizability	68.53 Å³	ChemAxon
Number of Rings	6	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

75597910

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate (NP0194265)

MOL for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0194265 (6-[10-(acetyloxy)-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.0³,⁸]undecan-9-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl 2-hydroxy-3-methylpentanoate)