NP-MRD: Showing NP-Card for methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate (NP0273224)

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Record Information

Version

2.0

Created at

2022-09-08 20:11:27 UTC

Updated at

2022-09-08 20:11:27 UTC

NP-MRD ID

NP0273224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate

Description

Methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-19-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 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-19-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222112D          

 50 57  0  0  0  0            999 V2000
    2.2631   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -4.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -3.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -4.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -4.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -0.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -0.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5875   -3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -3.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -4.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -2.3782    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 33 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  0  0  0  0
 24 48  1  0  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 90 97  0  0  0  0  0  0  0  0999 V2000
   -1.2438   -0.0313   -4.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -0.4040   -3.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2683    1.1320   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4682    0.9564   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.1285   -0.6966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9983   -1.5354    0.5649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4747   -1.7355    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.9209    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.2661    0.7369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1116   -3.1787    0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.4436    1.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1118   -0.3200    2.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7816    0.9331    2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.5567    0.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5910    3.0342    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6031   -0.8239   -5.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0431    3.2996    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  2  0
  3  5  1  0
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 31 30  2  0
 42 44  1  0
 44 45  1  6
 44 10  1  0
 46 11  1  0
 22 17  1  0
 30 29  1  0
 44 14  1  0
 21 19  1  0
 22 42  1  0
 23 34  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  6
  8 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  6
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  1
 46 87  1  1
 49 88  1  0
 49 89  1  0
 49 90  1  0
 17 66  1  1
 20 67  1  0
 20 68  1  0
 20 69  1  0
 41 82  1  0
 41 83  1  0
 36 78  1  1
 39 79  1  0
 39 80  1  0
 39 81  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 28 71  1  6
 24 70  1  0
 33 74  1  0
 31 73  1  0
 30 72  1  0
 45 84  1  0
 45 85  1  0
 45 86  1  0
M  END


  Mrv1652309082222112D          

 50 57  0  0  0  0            999 V2000
    2.2631   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -4.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -3.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -4.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -4.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -0.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -0.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -3.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -4.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -2.3782    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 33 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  0  0  0  0
 24 48  1  0  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(OC(C)=O)C1C2(C)CC3(O)C(C2OC(C)=O)C2OC4(C)OC5(CC(OC(C)=O)C6(C)C(OC(=O)C=C6C25O4)C2=COC=C2)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O15/c1-15(36)44-20-12-34-31(6)24(23(28(40)42-8)45-16(2)37)29(4)14-33(31,41)22(26(29)46-17(3)38)27-35(34,50-32(7,48-27)49-34)19-11-21(39)47-25(30(19,20)5)18-9-10-43-13-18/h9-11,13,20,22-27,41H,12,14H2,1-8H3

> <INCHI_KEY>
OPGFYBVPXMGZOY-UHFFFAOYSA-N

> <FORMULA>
C35H40O15

> <MOLECULAR_WEIGHT>
700.69

> <EXACT_MASS>
700.236720588

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.01782230955476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl]acetate

> <JCHEM_LOGP>
1.2241909663333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889190940894565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8622293090915494

> <JCHEM_POLAR_SURFACE_AREA>
192.55999999999995

> <JCHEM_REFRACTIVITY>
161.33419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (acetyloxy)[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.224  -4.133   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.119  -5.669   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.736  -6.346   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.631  -7.883   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.458  -5.487   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.075  -6.164   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.030  -7.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.248  -8.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.413  -8.378   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.563  -3.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.369  -2.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.051  -3.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.091  -1.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.920  -1.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.404  -1.441   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.085  -0.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.416  -0.806   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.765   0.183   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.212  -0.346   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.477  -1.863   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.393   0.642   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.793  -0.071   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.887   1.096   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.148   0.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.552   0.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.520  -0.737   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.871  -1.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.857  -1.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.633  -0.215   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.173  -0.223   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.950   1.107   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.937  -1.560   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.160  -2.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.924  -4.227   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.291  -5.631   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.430  -6.667   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.767  -5.904   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.455  -4.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.620  -2.882   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.314  -4.257   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.728  -4.103   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.402  -5.488   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.540  -6.764   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.004  -6.655   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.213  -8.149   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.169  -4.050   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.515  -2.584   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.988  -1.995   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.843  -3.048   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.503  -4.439   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   49                                                  
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   49                                             
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   48                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22   28   47                                             
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   33   28   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   27   48   49                                             
CONECT   48   47   24                                                       
CONECT   49   47   10   14   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docos-8-en-19-yl]acetic acid	Generator

Chemical Formula

C₃₅H₄₀O₁₅

Average Mass

700.6900 Da

Monoisotopic Mass

700.23672 Da

IUPAC Name

methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl]acetate

Traditional Name

methyl (acetyloxy)[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(OC(C)=O)C1C2(C)CC3(O)C(C2OC(C)=O)C2OC4(C)OC5(CC(OC(C)=O)C6(C)C(OC(=O)C=C6C25O4)C2=COC=C2)C13C

InChI Identifier

InChI=1S/C35H40O15/c1-15(36)44-20-12-34-31(6)24(23(28(40)42-8)45-16(2)37)29(4)14-33(31,41)22(26(29)46-17(3)38)27-35(34,50-32(7,48-27)49-34)19-11-21(39)47-25(30(19,20)5)18-9-10-43-13-18/h9-11,13,20,22-27,41H,12,14H2,1-8H3

InChI Key

OPGFYBVPXMGZOY-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
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

Limonoid skeleton
Mexicanolide
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Carboxylic acid orthoester
Dihydropyranone
Ortho ester
Pyran
Meta-dioxane
Methyl ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Cyclic alcohol
Meta-dioxolane
Furan
Orthocarboxylic acid derivative
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	1.22	ChemAxon
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	192.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.33 m³·mol⁻¹	ChemAxon
Polarizability	68.02 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

73091184

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-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate (NP0273224)

MOL for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

3D MOL for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

3D SDF for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

3D-SDF for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

PDB for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

3D PDB for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

SMILES for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

INCHI for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

Structure for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)

3D Structure for NP0273224 (methyl 2-(acetyloxy)-2-[3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-19-yl]acetate)