NP-MRD: Showing NP-Card for methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate (NP0151335)

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Record Information

Version

2.0

Created at

2022-09-02 07:38:17 UTC

Updated at

2022-09-02 07:38:17 UTC

NP-MRD ID

NP0151335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate

Description

Utilin B 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-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate is found in Entandrophragma utile. Based on a literature review very few articles have been published on Utilin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209382D          

 49 53  0  0  1  0            999 V2000
   -1.2372    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    2.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5316   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.7476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2058   -1.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3450   -1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    1.1358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1858    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4516    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9949    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -1.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -0.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    0.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9206    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.1261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4547   -0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -2.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -0.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6934   -1.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -3.3715    0.0000 O   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 26 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  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
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -2.2696    3.7699    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    3.0408    2.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.6225    2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.1175    3.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    0.9177    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.5507    0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1876   -0.9290   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -2.2598   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.0864   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.8102   -1.5096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5299   -1.0214   -2.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.0287   -3.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -0.3474   -5.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.1153   -3.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -1.8418   -1.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0620   -2.8640   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.3577    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -3.4982    0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -1.1801    1.1173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5186   -1.9266    2.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.3708    1.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6939   -0.5911    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.5149    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -0.8220    1.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2197    0.4836    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -0.3761    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.0365   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.1281   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    0.2033   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -0.6046    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.5572    1.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6507   -1.9863    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -3.3109    2.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -3.3172    4.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -2.0968    4.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -1.2695    3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -0.2430   -0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4828    0.9890   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    2.1674   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.3926   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.2227   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    4.4767   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    5.5318   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    4.8376   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.3936   -1.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0525   -1.3350   -2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.2512   -2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -2.1109   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -3.1878   -2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    3.1749    4.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    4.0876    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0070   -2.7554    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957   -2.1841   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1475    0.0760   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 91  1  0
 48 92  1  0
 48 93  1  0
 42 83  1  0
 43 84  1  0
 43 85  1  0
 43 86  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 21 70  1  1
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 31 79  1  6
 27 78  1  0
 36 82  1  0
 34 81  1  0
 33 80  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
M  END


  Mrv1652309022209382D          

 49 53  0  0  1  0            999 V2000
   -1.2372    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    2.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5316   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.7476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2058   -1.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3450   -1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    1.1358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1858    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4516    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9949    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -1.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -0.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    0.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9206    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.1261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4547   -0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -2.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -0.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6934   -1.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -3.3715    0.0000 O   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 26 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  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
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0151335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)[C@@H](OC(C)=O)[C@@]3(OC(=O)OC(C)C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)C=C34)C3=COC=C3)[C@]1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O14/c1-17(2)45-30(41)49-35-21(10-12-32(7)23(35)15-25(39)48-26(32)20-11-13-44-16-20)33(8)22(14-24(38)43-9)31(5,6)28(46-18(3)36)34(42,27(33)40)29(35)47-19(4)37/h11,13,15-17,21-22,26,28-29,42H,10,12,14H2,1-9H3/t21-,22+,26+,28+,29-,32-,33+,34-,35-/m1/s1

> <INCHI_KEY>
KGVWIQWZYSGOPD-NILLFYGASA-N

> <FORMULA>
C35H44O14

> <MOLECULAR_WEIGHT>
688.723

> <EXACT_MASS>
688.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07657089986652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2R,5R,6R,11R,12R,13R,14S,16S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-11-{[(propan-2-yloxy)carbonyl]oxy}-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-16-yl]acetate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.798163555333334

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.076672983999602

> <JCHEM_PKA_STRONGEST_BASIC>
-2.887993044978092

> <JCHEM_POLAR_SURFACE_AREA>
191.16999999999996

> <JCHEM_REFRACTIVITY>
165.0567

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2R,5R,6R,11R,12R,13R,14S,16S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-16-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.309   6.971   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.815   5.455   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.364   4.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.373   6.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.120   3.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.875   1.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.992  -0.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.514  -1.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.377   1.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.050  -1.396   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.384  -2.504   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.956  -3.223   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.740  -4.674   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.525  -2.879   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.506  -1.896   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.511  -3.415   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.881   0.081   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.067   0.064   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.259   2.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.213   3.708   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.716   1.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.576   2.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.113   2.789   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.788   1.405   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.457   2.834   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.927   0.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.603  -1.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.139  -1.362   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.510  -2.281   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.000  -0.085   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.324   1.299   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.185   2.576   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.658   4.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.871   4.971   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.148   4.110   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.724   2.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.391   0.235   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.582  -1.686   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.759  -3.505   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.611  -4.957   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.232  -4.692   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.540  -6.263   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.664  -7.874   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.107  -6.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.890  -1.221   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.028  -2.957   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.739  -4.638   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.284  -5.252   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.923  -6.293   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   45                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    6   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
CONECT   37   26   21   38   45                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   37   15   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₁₄

Average Mass

688.7230 Da

Monoisotopic Mass

688.27311 Da

IUPAC Name

methyl 2-[(1R,2R,5R,6R,11R,12R,13R,14S,16S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-11-{[(propan-2-yloxy)carbonyl]oxy}-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-16-yl]acetate

Traditional Name

methyl [(1R,2R,5R,6R,11R,12R,13R,14S,16S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-16-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)[C@@H](OC(C)=O)[C@@]3(OC(=O)OC(C)C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)C=C34)C3=COC=C3)[C@]1(C)C2=O

InChI Identifier

InChI=1S/C35H44O14/c1-17(2)45-30(41)49-35-21(10-12-32(7)23(35)15-25(39)48-26(32)20-11-13-44-16-20)33(8)22(14-24(38)43-9)31(5,6)28(46-18(3)36)34(42,27(33)40)29(35)47-19(4)37/h11,13,15-17,21-22,26,28-29,42H,10,12,14H2,1-9H3/t21-,22+,26+,28+,29-,32-,33+,34-,35-/m1/s1

InChI Key

KGVWIQWZYSGOPD-NILLFYGASA-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
Entandrophragma utile	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
Steroid lactone
12-beta-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Dihydropyranone
Pyran
Carbonic acid diester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Carbonic acid derivative
Lactone
Ketone
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
logP	3.34	ALOGPS
logP	3.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	191.17 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165.06 m³·mol⁻¹	ChemAxon
Polarizability	69.08 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

C00053760

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

101130201

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-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate (NP0151335)

MOL for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

3D MOL for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

3D SDF for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

3D-SDF for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

PDB for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

3D PDB for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

SMILES for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

INCHI for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

Structure for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)

3D Structure for NP0151335 (methyl 2-[(1r,2r,5r,6r,11r,12r,13r,14s,16s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-11-[(isopropoxycarbonyl)oxy]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-16-yl]acetate)