NP-MRD: Showing NP-Card for methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate (NP0319888)

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Record Information

Version

2.0

Created at

2022-09-11 21:09:12 UTC

Updated at

2022-09-11 21:09:12 UTC

NP-MRD ID

NP0319888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

Description

CHEMBL3582098 belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate is found in Cipadessa baccifera. Based on a literature review very few articles have been published on CHEMBL3582098.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223092D          

 48 52  0  0  1  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1049   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9185   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    3.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6490   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0347   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4865   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29  2  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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    1.4867    0.5349   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.7782   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1099    1.7402   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4955   -1.6368   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8352   -3.3763    3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6198   -0.5215   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6555   -0.5116   -3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.6343   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6624    2.3145   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0361    5.4315    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3652   -2.2696   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.7860   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    0.0864    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.9273    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -2.4775    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -1.8076   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.4196   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.2167   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584   -0.3393   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.6998    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    5.5640    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    4.2018    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    4.7386   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8 14  1  0
 14 15  1  0
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  3  2  1  0
  2  1  2  3
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  4  6  1  0
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  6  8  1  0
  6 27  1  0
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 40 35  1  0
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 13 60  1  0
  9 56  1  0
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  8 55  1  1
 15 61  1  0
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 15 63  1  0
 16 64  1  0
 16 65  1  0
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 20 70  1  0
 22 71  1  6
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 25 73  1  0
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 34 78  1  1
 36 79  1  0
 37 80  1  1
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 43 82  1  0
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 43 84  1  0
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 47 87  1  0
 47 88  1  0
  3 51  1  6
  1 49  1  0
  1 50  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
M  END


  Mrv1652309112223092D          

 48 52  0  0  1  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1049   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9185   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    3.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6490   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0347   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4865   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29  2  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0319888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C4=C)C(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O15/c1-13-22-24(40)31(7)18(11-19(37)42-9)30(5,6)27(45-16(4)36)23(43-14(2)34)28(31)48-33(13)12-21(39)46-25(17-10-20(38)47-29(17)41)32(33,8)26(22)44-15(3)35/h10,18,20,22-23,25-28,38H,1,11-12H2,2-9H3/t18-,20-,22-,23-,25-,26-,27+,28-,31-,32+,33-/m0/s1

> <INCHI_KEY>
AWCRMZMPNCVDTK-GLEGPAFTSA-N

> <FORMULA>
C33H40O15

> <MOLECULAR_WEIGHT>
676.668

> <EXACT_MASS>
676.236720588

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.4898147555898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-tris(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_LOGP>
1.114017263999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142209759059067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.532463047542716

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168190119617948

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999998

> <JCHEM_REFRACTIVITY>
155.98280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-tris(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <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       7.118   0.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.687   0.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.007  -1.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.662  -0.779   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.528  -2.053   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.520   0.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.181  -0.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.048   0.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.645  -1.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.173  -1.210   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.104   0.017   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.769  -2.629   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.297  -2.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.979   1.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.025   0.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.273   2.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.382   3.049   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.313   4.276   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.716   5.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.188   5.889   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.647   6.922   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.854   3.242   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.257   4.662   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.730   4.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.799   3.628   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.133   6.275   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.923   2.016   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.373   2.460   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.979   1.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.339   2.965   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.804   3.313   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.337   4.781   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.763   2.153   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.234   0.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.211  -0.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.543  -1.994   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.215  -2.774   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.065  -4.307   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.937  -1.752   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.321  -0.340   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.101   0.988   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.771   0.372   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.775  -0.803   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.326  -1.149   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.469  -2.428   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.148  -3.810   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.684  -3.913   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.290  -5.089   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   27                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22    6   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    2   30   42                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   34   29   43   44                                             
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₅

Average Mass

676.6680 Da

Monoisotopic Mass

676.23672 Da

IUPAC Name

methyl 2-[(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-tris(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

Traditional Name

methyl [(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-tris(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C4=C)C(=O)[C@]12C

InChI Identifier

InChI=1S/C33H40O15/c1-13-22-24(40)31(7)18(11-19(37)42-9)30(5,6)27(45-16(4)36)23(43-14(2)34)28(31)48-33(13)12-21(39)46-25(17-10-20(38)47-29(17)41)32(33,8)26(22)44-15(3)35/h10,18,20,22-23,25-28,38H,1,11-12H2,2-9H3/t18-,20-,22-,23-,25-,26-,27+,28-,31-,32+,33-/m0/s1

InChI Key

AWCRMZMPNCVDTK-GLEGPAFTSA-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
Cipadessa baccifera	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.11	ChemAxon
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.98 m³·mol⁻¹	ChemAxon
Polarizability	65.49 Å³	ChemAxon
Number of Rings	5	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

58858921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate (NP0319888)

MOL for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D MOL for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D SDF for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D-SDF for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

PDB for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D PDB for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

SMILES for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

INCHI for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

Structure for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D Structure for NP0319888 (methyl 2-[(1s,3r,4r,5s,7s,8r,10r,11s,12s,13r)-4,5,11-tris(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)