NP-MRD: Showing NP-Card for methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate (NP0169568)

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Record Information

Version

2.0

Created at

2022-09-03 05:33:21 UTC

Updated at

2022-09-03 05:33:21 UTC

NP-MRD ID

NP0169568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate

Description

Methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207332D          

 74 76  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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
    0.3764    3.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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
   -3.2368    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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    0.8250    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
   -3.5724   -0.4125    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    3.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    7.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    7.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 50 55  1  0  0  0  0
  9 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
  7 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 60 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 65 70  1  0  0  0  0
  5 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
M  END

     RDKit          3D

134136  0  0  0  0  0  0  0  0999 V2000
   -4.6034   -0.9253    3.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -0.2735    2.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.4418    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -1.1342    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.1935    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5030    0.8165    0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    1.5030   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5727    1.6698   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.8818   -1.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9227    1.6744   -2.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0772    2.1563   -1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    3.4636   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    3.9085   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    4.3089   -2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    0.5499   -3.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6293    0.7120   -4.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.1165   -5.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.2628   -6.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.3557   -5.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.8176   -2.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0604   -1.7642   -3.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5386   -3.1780   -3.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -3.2820   -3.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -3.0972   -4.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -3.2151   -5.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -2.8241   -5.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -1.5980   -3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -1.2862   -3.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419   -1.1118   -3.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -1.1347   -5.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.1114   -1.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0280   -0.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9471   -0.2197    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0829    1.5778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4381   -1.2213    2.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8040   -1.3647    2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -2.1916    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -2.3554    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -2.8864    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -1.5420    3.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227   -2.8362    4.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4590   -3.1205    4.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -4.3351    5.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -4.7543    6.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -6.0307    7.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -4.0283    6.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -3.8795    3.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -4.7768    3.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -5.8883    2.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -4.5780    4.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.5008    4.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    0.5845    3.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4065    1.5567    4.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    1.8628    4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    1.1293    2.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1975    2.3103    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    3.5314    2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    4.8063    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    3.6724    2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.7603   -0.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9965    3.1953    0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    4.4440    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    4.7583    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    5.2993    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    2.3065   -1.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7540    2.2841   -2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    3.1544   -3.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    3.0489   -4.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    4.0530   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    1.1772   -0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6072    0.4590   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278    0.4126   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078   -0.3855   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193    1.0288    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -0.8586    4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -0.4889    3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032207332D          

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M  END
> <DATABASE_ID>
NP0169568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC2OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC2OC(C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)OC)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O30/c1-16(45)59-14-27(61-18(3)47)29-32(64-21(6)50)36(38(68-25(10)54)42(58-13)70-29)72-44-40(34(66-23(8)52)31(63-20(5)49)30(71-44)28(62-19(4)48)15-60-17(2)46)74-43-39(69-26(11)55)35(67-24(9)53)33(65-22(7)51)37(73-43)41(56)57-12/h27-40,42-44H,14-15H2,1-13H3

> <INCHI_KEY>
JJJCKNDXTIUCSC-UHFFFAOYSA-N

> <FORMULA>
C44H60O30

> <MOLECULAR_WEIGHT>
1068.934

> <EXACT_MASS>
1068.316940532

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
100.7094851469786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
-1.7732057820000007

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.613633808602392

> <JCHEM_POLAR_SURFACE_AREA>
370.98

> <JCHEM_REFRACTIVITY>
222.72920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate

> <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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.703   7.099   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.042   0.903   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.004   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.169   5.251   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.169   6.791   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.631  14.029   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.703  13.259   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       0.000  13.860   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   70                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   60                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   33                                                  
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                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   22   12   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   39   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50    9   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    7   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65    5   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₄₄H₆₀O₃₀

Average Mass

1068.9340 Da

Monoisotopic Mass

1068.31694 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC2OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC2OC(C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)OC)C1OC(C)=O

InChI Identifier

InChI=1S/C44H60O30/c1-16(45)59-14-27(61-18(3)47)29-32(64-21(6)50)36(38(68-25(10)54)42(58-13)70-29)72-44-40(34(66-23(8)52)31(63-20(5)49)30(71-44)28(62-19(4)48)15-60-17(2)46)74-43-39(69-26(11)55)35(67-24(9)53)33(65-22(7)51)37(73-43)41(56)57-12/h27-40,42-44H,14-15H2,1-13H3

InChI Key

JJJCKNDXTIUCSC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.97	ALOGPS
logP	-1.8	ChemAxon
logS	-3.6	ALOGPS

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

162990312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate (NP0169568)

MOL for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

3D MOL for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

3D SDF for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

3D-SDF for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

PDB for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

3D PDB for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

SMILES for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

INCHI for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

Structure for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)

3D Structure for NP0169568 (methyl 3,4,5-tris(acetyloxy)-6-{[4,5-bis(acetyloxy)-2-{[3,5-bis(acetyloxy)-2-[1,2-bis(acetyloxy)ethyl]-6-methoxyoxan-4-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxan-3-yl]oxy}oxane-2-carboxylate)