NP-MRD: Showing NP-Card for (1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate (NP0259625)

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Record Information

Version

2.0

Created at

2022-09-08 01:33:34 UTC

Updated at

2022-09-08 01:33:34 UTC

NP-MRD ID

NP0259625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate

Description

(1R,2S,3S,4R,5S)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on (1R,2S,3S,4R,5S)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203332D          

 55 57  0  0  1  0            999 V2000
    3.9477   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -4.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -5.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -5.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -7.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.1279    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
  4  3  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 12 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  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  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
   -0.8503   -5.3478   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7447    0.8963    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    1.4095    2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    1.2179    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    2.1769    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    2.4570    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599    3.4116    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5791    1.7795   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364    2.0731   -0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    1.3481   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036    1.6281   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    0.4697    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631    0.8314   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1304   -0.4847   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5357    1.6722    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909    2.3143    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    3.2836   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541    2.0459    1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5113    2.6960    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1766    5.0880    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2502    1.9590   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8886    0.6868   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7650    2.3763   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0138    3.1219   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369    4.3333   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    1.0602   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    5.3622    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    4.5141    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    5.2033    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  2  0
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 15 16  1  0
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 17 18  1  0
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 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
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  8 26  1  0
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 27 28  1  0
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 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 38 40  2  0
 35 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  1  0
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 48 50  2  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
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 53 55  2  0
 31  4  1  0
 51 33  1  0
 25 12  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  5 61  1  0
  6 62  1  1
  7 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  1
 13 67  1  0
 16 68  1  0
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 16 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  6
 29 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  1
 33 83  1  1
 35 84  1  1
 36 85  1  0
 36 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 41 90  1  6
 44 91  1  0
 44 92  1  0
 44 93  1  0
 46 94  1  1
 49 95  1  0
 49 96  1  0
 49 97  1  0
 51 98  1  6
 54 99  1  0
 54100  1  0
 54101  1  0
M  END


  Mrv1652309082203332D          

 55 57  0  0  1  0            999 V2000
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    3.3957   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -4.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2094   -5.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -5.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -7.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.1279    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
  4  3  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 12 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  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  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0259625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@]1(O)[C@@H](C)[C@@H](OC(=O)C2=CC(OC)=C(OC(C)=O)C(OC)=C2)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O20/c1-11-47-35(43)15(2)26(54-33(42)22-12-23(44-9)27(48-17(4)37)24(13-22)45-10)30(51-20(7)40)32(35)55-34-31(52-21(8)41)29(50-19(6)39)28(49-18(5)38)25(53-34)14-46-16(3)36/h12-13,15,25-26,28-32,34,43H,11,14H2,1-10H3/t15-,25+,26+,28+,29-,30-,31+,32+,34-,35-/m0/s1

> <INCHI_KEY>
ODMVEQJAHPDAHY-XAEWBXBJSA-N

> <FORMULA>
C35H46O20

> <MOLECULAR_WEIGHT>
786.733

> <EXACT_MASS>
786.258243881

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.94368648526672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
1.1553753356666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775052211400029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.831614524938202

> <JCHEM_POLAR_SURFACE_AREA>
250.4799999999999

> <JCHEM_REFRACTIVITY>
175.94370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate

> <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       7.369  -0.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.339  -1.601   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.832  -1.281   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.771  -1.281   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.009  -5.880   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.635  -4.473   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.914  -7.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.445  -6.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.351  -8.211   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.882  -8.050   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.787  -9.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.724  -9.617   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.629 -10.863   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.003 -12.270   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.908 -13.516   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.566 -11.185   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.287  -8.532   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.753  -7.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.285  -7.609   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.848  -8.693   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.091  -2.854   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.693  -0.872   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.478   1.110   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.623   0.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.087   0.556   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.232  -0.475   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.408   2.062   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.189   3.171   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.654   3.647   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.798   2.617   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.974   5.153   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.740   2.219   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.420   3.726   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.955   4.202   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.564   4.756   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.380  -0.793   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.525   0.237   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.204   1.743   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.989  -0.239   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   31                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   12                                                       
CONECT   26    8   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    4   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   33   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4R,5S)-5-(Acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₆O₂₀

Average Mass

786.7330 Da

Monoisotopic Mass

786.25824 Da

IUPAC Name

(1R,2S,3S,4R,5S)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate

Traditional Name

(1R,2S,3S,4R,5S)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

CCO[C@@]1(O)[C@@H](C)[C@@H](OC(=O)C2=CC(OC)=C(OC(C)=O)C(OC)=C2)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C35H46O20/c1-11-47-35(43)15(2)26(54-33(42)22-12-23(44-9)27(48-17(4)37)24(13-22)45-10)30(51-20(7)40)32(35)55-34-31(52-21(8)41)29(50-19(6)39)28(49-18(5)38)25(53-34)14-46-16(3)36/h12-13,15,25-26,28-32,34,43H,11,14H2,1-10H3/t15-,25+,26+,28+,29-,30-,31+,32+,34-,35-/m0/s1

InChI Key

ODMVEQJAHPDAHY-XAEWBXBJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Hexose monosaccharide
Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzoate ester
Phenol ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Phenol ether
Phenoxy compound
Methoxybenzene
Benzoyl
Anisole
Alkyl aryl ether
Cyclitol or derivatives
Monocyclic benzene moiety
Cyclopentanol
Benzenoid
Oxane
Monosaccharide
Cyclic alcohol
Carboxylic acid ester
Hemiacetal
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	1.16	ChemAxon
pKa (Strongest Acidic)	10.78	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	250.48 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	175.94 m³·mol⁻¹	ChemAxon
Polarizability	76.94 Å³	ChemAxon
Number of Rings	3	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

162897061

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,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate (NP0259625)

MOL for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

3D MOL for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

3D SDF for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

3D-SDF for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

PDB for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

3D PDB for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

SMILES for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

INCHI for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

Structure for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)

3D Structure for NP0259625 ((1r,2s,3s,4r,5s)-5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3,5-dimethoxybenzoate)