NP-MRD: Showing NP-Card for methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate (NP0286558)

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Record Information

Version

2.0

Created at

2022-09-09 15:11:22 UTC

Updated at

2022-09-09 15:11:22 UTC

NP-MRD ID

NP0286558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate

Description

Methyl (2S)-2-hydroxy-2-[(1R,2S,4R,5S,6R,10R,11R,12R,13R,14S,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-18-yl]acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on methyl (2S)-2-hydroxy-2-[(1R,2S,4R,5S,6R,10R,11R,12R,13R,14S,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-18-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217112D          

 47 52  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2193    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1890   -0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9523   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5585    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6580    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    3.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1849    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    0.9368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9981    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3692    0.5431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3385    1.3676    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 35 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
 45 44  1  1  0  0  0
 33 45  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
  7 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    1.3813    4.8494   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    3.6878   -0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    3.0659    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    3.5706    1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.8259    0.7406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0838    1.4872    2.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.8910   -0.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6722   -0.4159   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1025   -0.3040   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.9718    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.7767    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8038   -1.0687    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.9519   -0.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0454   -1.5640   -1.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0039   -2.5593   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -3.2034   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -4.2131   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -2.9295   -2.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.8840   -1.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3223   -2.7667   -0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.9528   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -4.7629    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -4.3476   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.6318   -0.9586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8478   -0.3831   -2.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.6230   -0.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2612    1.2246    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    0.8584    1.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2712    1.9079    2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.8475    3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    2.9463    4.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.7932    3.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.2680    0.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7441   -0.3169    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    1.3435   -0.6652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2885    1.9522   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520    1.4570   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4606    2.3342    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    3.2940    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.1277    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.9226   -2.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -0.4146   -2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579   -0.7780   -3.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -1.4809   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.9042   -0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6127    0.3270   -0.6248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6887    0.2364   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    5.7393   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    4.6974   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4012    1.4185   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -0.3337   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    0.6635   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0914    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -0.6072    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -2.1049    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.0434    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.8245    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115   -1.5885   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -4.4190   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -5.1063   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -3.7179   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -2.4398   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -4.4245    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -5.8360    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3826    2.3513    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.1934    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.0449    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    3.9218    3.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4563   -0.7967    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8621    0.5591   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5295    2.2580    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    3.8267    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -2.0671   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.1687   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0572    1.1275   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.5215   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
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  8  9  1  1
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 16 18  2  0
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 21 22  1  0
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 19 24  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
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 17 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  6
 22 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  0
 27 72  1  0
 28 73  1  1
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  6
 44 84  1  0
 44 85  1  0
 45 86  1  1
 40 83  1  0
 38 82  1  0
 37 81  1  0
 47 87  1  0
 47 88  1  0
 47 89  1  0
M  END


  Mrv1652309092217112D          

 47 52  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2193    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1890   -0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9523   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5585    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6580    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    3.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1849    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    0.9368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9981    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3692    0.5431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3385    1.3676    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 35 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
 45 44  1  1  0  0  0
 33 45  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
  7 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0286558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C[C@@H](OC(C)=O)[C@@]4(C)[C@@H](OC(=O)C[C@@H]24)C2=COC=C2)[C@@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O14/c1-14(34)44-20-10-19-31(6)24(23(38)28(39)42-7)29(4)13-32(31,40)22(26(29)45-15(2)35)27(46-16(3)36)33(19,41)18-11-21(37)47-25(30(18,20)5)17-8-9-43-12-17/h8-9,12,18-20,22-27,38,40-41H,10-11,13H2,1-7H3/t18-,19+,20-,22-,23+,24+,25+,26+,27-,29-,30+,31+,32+,33-/m1/s1

> <INCHI_KEY>
QKTBSFGBXSKROA-KSRKUGFFSA-N

> <FORMULA>
C33H42O14

> <MOLECULAR_WEIGHT>
662.685

> <EXACT_MASS>
662.257456032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20069695441538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-hydroxy-2-[(1R,2S,4R,5S,6R,10R,11R,12R,13R,14S,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate

> <JCHEM_LOGP>
-0.5928532519999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.30491538664307

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368953514280346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888729104288032

> <JCHEM_POLAR_SURFACE_AREA>
205.32999999999996

> <JCHEM_REFRACTIVITY>
153.92650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(methyl hydroxy[(1R,2S,4R,5S,6R,10R,11R,12R,13R,14S,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.593   1.660   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.154   2.208   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.960   1.236   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.205  -0.285   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.521   1.784   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.276   3.304   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.326   0.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.164  -0.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.633  -1.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.397   0.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.698  -0.366   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.220  -0.125   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.154  -1.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.367  -2.183   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.980  -3.595   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.510  -3.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.124  -5.182   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.427  -2.532   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.740  -1.659   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.644  -2.905   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.017  -4.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.922  -5.558   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.485  -4.472   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.358  -0.214   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.312  -1.423   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.375   0.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.909   2.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.427   2.674   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.962   4.119   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.978   5.304   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.460   5.044   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.512   6.748   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.411   1.489   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.945   2.934   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.929   1.749   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.463   3.193   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.609   4.474   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.563   5.683   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.008   5.148   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.946   3.610   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.912   0.564   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.378  -0.881   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.361  -2.066   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.860  -1.140   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.876   0.045   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.689   1.014   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.632   2.553   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   46                                                  
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   46                                             
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   45                                             
CONECT   25   24                                                            
CONECT   26   24   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   45                                             
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   35   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   33   24                                                  
CONECT   46   26    7   11   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S)-2-hydroxy-2-[(1R,2S,4R,5S,6R,10R,11R,12R,13R,14S,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0,.0,.0,]octadecan-18-yl]acetic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₄

Average Mass

662.6850 Da

Monoisotopic Mass

662.25746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C[C@@H](OC(C)=O)[C@@]4(C)[C@@H](OC(=O)C[C@@H]24)C2=COC=C2)[C@@]13C

InChI Identifier

InChI=1S/C33H42O14/c1-14(34)44-20-10-19-31(6)24(23(38)28(39)42-7)29(4)13-32(31,40)22(26(29)45-15(2)35)27(46-16(3)36)33(19,41)18-11-21(37)47-25(30(18,20)5)17-8-9-43-12-17/h8-9,12,18-20,22-27,38,40-41H,10-11,13H2,1-7H3/t18-,19+,20-,22-,23+,24+,25+,26+,27-,29-,30+,31+,32+,33-/m1/s1

InChI Key

QKTBSFGBXSKROA-KSRKUGFFSA-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
Xylocarpus granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Mexicanolide
Limonoid skeleton
Prostaglandin skeleton
Steroid lactone
Eicosanoid
2-oxosteroid
Oxosteroid
Steroid
3-oxasteroid
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Delta_valerolactone
Delta valerolactone
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

162886678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate (NP0286558)

MOL for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D MOL for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D SDF for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D-SDF for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

PDB for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D PDB for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

SMILES for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

INCHI for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

Structure for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D Structure for NP0286558 (methyl (2s)-2-hydroxy-2-[(1r,2s,4r,5s,6s,10r,11r,12r,13r,14s,15r,17s,18s)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)