NP-MRD: Showing NP-Card for methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate (NP0245818)

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Record Information

Version

2.0

Created at

2022-09-07 07:02:12 UTC

Updated at

2022-09-07 07:02:12 UTC

NP-MRD ID

NP0245818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

Description

Methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-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 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209022D          

 59 61  0  0  0  0            999 V2000
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -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
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   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
   -5.7158    0.8250    0.0000 O   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
   -5.0013   -0.4125    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -1.6500    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000   -0.0000    0.0000 O   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 O   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
   -1.4289    2.4750    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
    0.7145    2.0625    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
    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
    2.8579    0.8250    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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   -4.1250    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
   -5.0013   -2.8875    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
   -4.2868   -0.0000    0.0000 C   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
   -2.8579   -0.0000    0.0000 O   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
   -4.2868    0.8250    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 10 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   -8.5910    0.2528   -3.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7004   -0.1240   -2.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3222   -0.5888   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427   -1.0049   -0.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1232   -1.4182    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755   -2.7777    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -0.0074   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3466   -0.4342    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -0.5756   -0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3648    0.5587    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.3662    0.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5563    0.2140    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.6792   -0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0737   -0.8234    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -0.5009   -1.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6834   -1.5676   -1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -1.1573   -1.5097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6701   -2.3552   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -1.9832   -2.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -3.0309   -3.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -0.6805   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8719   -0.1073   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023   -0.6225    0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7345   -1.3397   -0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443   -1.0155   -0.5057 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9335   -1.7219    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572   -2.6054    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683   -1.3902    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -1.9405    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290    0.4663   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0309    0.9258   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890    1.3665   -2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.2675    0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4583    1.8074    1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458    3.1988    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    0.4210    1.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2028   -0.0901    2.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    0.3891    3.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    0.3451    0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2934    1.4282    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    1.5230    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.7344   -0.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9519    1.5759   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.8089   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -2.0313   -0.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1398   -2.7102   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -3.9310   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.8249    0.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2491   -2.9230    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -3.5558    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817    1.3914   -0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7795    1.8647   -0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318    2.8894   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536    1.6149    1.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2379    3.1139    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1176    3.8294    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    5.1796    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    1.0194    1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626    0.2819    2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2510    1.0729   -3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0603    0.5850   -4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2714   -0.6025   -4.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745    0.1046   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8773   -1.5473   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8926   -1.9612   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961   -3.2869   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299   -3.2702    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8998   -3.0094    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331    0.0980   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -0.4243   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    1.3433    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    0.2596    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.6821    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.0883    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.3111   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.2387   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.3284   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -2.6113   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -3.2257   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -3.3749   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -3.8097   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -2.6321   -3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -1.5259    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -1.3673    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922   -1.4236   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -2.6062    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -1.0845    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1037   -2.3947    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224    0.5832   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484    1.7278   -3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    0.5076   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459    2.1276   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    2.1218   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866    3.5504    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038    3.5064    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369    3.5426    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0245818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC(OC)C(OC)C(OC1OC(C)C(OC2OC(COC)C(OC3OC(C(OC)C(OC)C3OC)C(=O)OC)C(OC)C2OC)C(OC)C1OC)C(COC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O21/c1-19-23(27(46-8)32(50-12)36(54-19)57-25(21(44-6)17-41-3)24(45-7)20(43-5)16-40-2)56-37-33(51-13)28(47-9)26(22(55-37)18-42-4)58-38-34(52-14)30(49-11)29(48-10)31(59-38)35(39)53-15/h19-34,36-38H,16-18H2,1-15H3

> <INCHI_KEY>
GAPHIKIUWOANJP-UHFFFAOYSA-N

> <FORMULA>
C38H70O21

> <MOLECULAR_WEIGHT>
862.957

> <EXACT_MASS>
862.440959274

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.85970520585194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

> <JCHEM_LOGP>
0.8311973226666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2411098838514936

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
200.5018999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   26   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   24   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   18   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   16   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   12   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   10   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   54   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₃₈H₇₀O₂₁

Average Mass

862.9570 Da

Monoisotopic Mass

862.44096 Da

IUPAC Name

methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

Traditional Name

methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COCC(OC)C(OC)C(OC1OC(C)C(OC2OC(COC)C(OC3OC(C(OC)C(OC)C3OC)C(=O)OC)C(OC)C2OC)C(OC)C1OC)C(COC)OC

InChI Identifier

InChI=1S/C38H70O21/c1-19-23(27(46-8)32(50-12)36(54-19)57-25(21(44-6)17-41-3)24(45-7)20(43-5)16-40-2)56-37-33(51-13)28(47-9)26(22(55-37)18-42-4)58-38-34(52-14)30(49-11)29(48-10)31(59-38)35(39)53-15/h19-34,36-38H,16-18H2,1-15H3

InChI Key

GAPHIKIUWOANJP-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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.83	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	200.5 m³·mol⁻¹	ChemAxon
Polarizability	89.86 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

162916248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate (NP0245818)

MOL for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D MOL for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D SDF for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D-SDF for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

PDB for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D PDB for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

SMILES for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

INCHI for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

Structure for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D Structure for NP0245818 (methyl 6-{[6-({4,5-dimethoxy-2-methyl-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)