NP-MRD: Showing NP-Card for (1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate (NP0170961)

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Record Information

Version

2.0

Created at

2022-09-03 07:16:42 UTC

Updated at

2022-09-03 07:16:42 UTC

NP-MRD ID

NP0170961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate

Description

(1R,2S)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. (1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate is found in Tsuga heterophylla. Based on a literature review very few articles have been published on (1R,2S)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209162D          

 56 59  0  0  1  0            999 V2000
    3.7045    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    3.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    2.6137    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 34 45  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 18 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
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    5.5134   -1.1877    2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.6180    2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3522    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.5455    0.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4997   -0.5949   -0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6374   -1.3652    1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8132    1.3726    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0856   -2.2921   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -1.7758   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4396   -2.5387    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3078   -2.7932   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5155   -3.6181   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0255   -2.3095   -2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5594    0.1901    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2373    0.4021   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1922    3.8924   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3698   -3.3059    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -3.5746    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -1.9126    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6532   -1.3459    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2845    0.3230    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2526   -0.5947   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 46  1  0
 46 49  2  0
 49 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 26 28  2  0
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 29 30  1  0
 30 31  1  0
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 39 40  1  0
 39 41  2  0
 37 42  1  0
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 42 45  2  0
 18 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 52  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
 21 46  1  0
 45 34  1  0
  7 12  1  0
  4  5  1  0
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  0
 19 71  1  0
 20 72  1  0
 23 73  1  1
 24 74  1  0
 24 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  6
 32 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
 36 84  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 44 88  1  0
 44 89  1  0
 44 90  1  0
 45 91  1  0
 13 67  1  6
 16 68  1  0
 16 69  1  0
 16 70  1  0
 12 66  1  6
 11 64  1  0
 11 65  1  0
  7 63  1  6
  6 61  1  0
  6 62  1  0
 50 96  1  0
 51 97  1  0
 55 98  1  0
 55 99  1  0
 55100  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
M  END


  Mrv1652309032209162D          

 56 59  0  0  1  0            999 V2000
    3.7045    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    3.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    2.6137    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 34 45  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 18 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0170961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C1=CC=C(OC(C)=O)C(OC)=C1)[C@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1CC1=CC=C(OC(C)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O16/c1-21(41)50-20-37(39(55-25(5)45)28-11-13-32(53-23(3)43)35(18-28)48-7)56-33-14-10-27(17-36(33)49-8)38(54-24(4)44)30-19-51-40(46)29(30)15-26-9-12-31(52-22(2)42)34(16-26)47-6/h9-14,16-18,29-30,37-39H,15,19-20H2,1-8H3/t29-,30+,37+,38+,39-/m1/s1

> <INCHI_KEY>
PQTROVILWOURNY-IQVFGNKBSA-N

> <FORMULA>
C40H44O16

> <MOLECULAR_WEIGHT>
780.776

> <EXACT_MASS>
780.262935337

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.58597269851094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.3960176960000013

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.308203868748118

> <JCHEM_POLAR_SURFACE_AREA>
194.71999999999997

> <JCHEM_REFRACTIVITY>
192.27259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.915   2.342   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.595   3.848   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.130   4.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.986   3.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.521   3.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.377   2.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.088   3.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.564   4.680   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.342   5.926   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.104   4.680   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.580   3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.201   5.276   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.346   6.307   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.810   5.831   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.955   6.861   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.419   6.385   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.564   7.416   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.739   4.879   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   34                                                       
CONECT   46   21   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   18                                                       
CONECT   50    5   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S)-3-(Acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetic acid	Generator

Chemical Formula

C₄₀H₄₄O₁₆

Average Mass

780.7760 Da

Monoisotopic Mass

780.26294 Da

IUPAC Name

(1R,2S)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate

Traditional Name

(1R,2S)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(R)-(acetyloxy)[(3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C1=CC=C(OC(C)=O)C(OC)=C1)[C@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1CC1=CC=C(OC(C)=O)C(OC)=C1

InChI Identifier

InChI=1S/C40H44O16/c1-21(41)50-20-37(39(55-25(5)45)28-11-13-32(53-23(3)43)35(18-28)48-7)56-33-14-10-27(17-36(33)49-8)38(54-24(4)44)30-19-51-40(46)29(30)15-26-9-12-31(52-22(2)42)34(16-26)47-6/h9-14,16-18,29-30,37-39H,15,19-20H2,1-8H3/t29-,30+,37+,38+,39-/m1/s1

InChI Key

PQTROVILWOURNY-IQVFGNKBSA-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
Tsuga heterophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Hexacarboxylic acid or derivatives
Lignan lactone
Benzyloxycarbonyl
Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.77	ALOGPS
logP	3.4	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	194.72 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	192.27 m³·mol⁻¹	ChemAxon
Polarizability	77.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162921000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate (NP0170961)

MOL for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

3D MOL for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

3D SDF for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

3D-SDF for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

PDB for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

3D PDB for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

SMILES for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

INCHI for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

Structure for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)

3D Structure for NP0170961 ((1r,2s)-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-2-{4-[(r)-(acetyloxy)[(3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-5-oxooxolan-3-yl]methyl]-2-methoxyphenoxy}propyl acetate)