NP-MRD: Showing NP-Card for 9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate (NP0243739)

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Record Information

Version

2.0

Created at

2022-09-07 04:21:10 UTC

Updated at

2022-09-07 04:21:11 UTC

NP-MRD ID

NP0243739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate

Description

9-Butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate is found in Meehania urticifolia. 9-Butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521372D          

 51 54  0  0  0  0            999 V2000
    8.2663    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    5.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   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
    4.2868    2.4750    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   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
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 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
    5.0013   -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
    5.7158   -1.6500    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -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   -1.6500    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   -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
    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  2  0  0  0  0
 24 51  1  0  0  0  0
M  END

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
   10.4569    0.0104   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446    0.8819    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    0.0222    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -0.7093   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -0.3210   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.7248    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   -2.2746    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   -1.3741    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.2234    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -0.4402    3.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    0.3523    3.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.6752    4.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.8544    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.2877    1.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6925   -0.0696    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.8174    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.0443    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.4041    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    0.5920    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.4281   -0.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5522    2.5795    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    3.4229   -0.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5040    3.6562   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    3.0021   -2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4660    3.8500   -2.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768    1.5840   -2.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3930    1.1361   -3.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.7206   -1.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1147    0.3174   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -0.9833   -0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5368   -1.4409    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5989   -1.0390    1.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2827   -2.1607    2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062   -2.7742    3.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5758   -0.1891    0.9212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7313    0.0208    1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9256   -0.7633   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6412    0.1841   -1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026   -1.2613   -1.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6590   -0.6436   -2.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.4942    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.7222    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -0.4008    0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -1.4654   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -2.2709   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -1.4761   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9678   -0.9194   -2.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.4306   -2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.9189   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.2506   -1.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -2.3078   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4729    0.4887   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563    0.0350   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055   -1.0100   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161    1.4137    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014    1.6312   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    0.6578    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978   -0.7235    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -3.0722    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -2.8789    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -1.0949    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -2.0406    3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.0392    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.6768    3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -1.2318    4.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.5794    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    1.3874    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.2342    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.3487   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.7583   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.8334   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    4.4110   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    4.7426   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7720    3.3314    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475    3.0622   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    3.1731   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    4.7804   -2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    1.6400   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    0.3016   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -0.1986   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386   -1.5902   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902   -0.3659    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7368   -2.9188    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1274   -1.7681    3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -2.2124    3.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1199    0.8139    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1908    0.8668    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6053   -1.6180   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4480    0.1600   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -2.3417   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0333   -1.4185    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.5369   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -2.1514    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -1.0200   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -3.0955   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -2.7416   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.6159   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    0.1058   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    1.5673   -4.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    1.6225   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -3.3673   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883   -2.3930   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
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 43 94  1  0
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 46 99  1  1
 51103  1  0
 51104  1  0
 49100  1  0
 49101  1  0
 49102  1  0
 16 69  1  0
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 20 71  1  6
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 37 88  1  1
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 40 91  1  0
 41 92  1  0
 42 93  1  0
M  END


  Mrv1533004161521372D          

 51 54  0  0  0  0            999 V2000
    8.2663    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    5.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   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
    4.2868    2.4750    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   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
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 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
    5.0013   -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
    5.7158   -1.6500    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -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   -1.6500    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   -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
    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  2  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H53N3O14/c1-4-6-26(41)37-14-5-12-36-25(40)15-23(35-13-11-22(16-37)48-19(3)39)20-7-9-21(10-8-20)49-34-32(30(45)27(42)18(2)47-34)51-33-31(46)29(44)28(43)24(17-38)50-33/h7-10,18,22-24,27-35,38,42-46H,4-6,11-17H2,1-3H3,(H,36,40)

> <INCHI_KEY>
DKJADYHAHKLZJZ-UHFFFAOYSA-N

> <FORMULA>
C34H53N3O14

> <MOLECULAR_WEIGHT>
727.805

> <EXACT_MASS>
727.352753399

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90367666475233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-oxo-1,5,9-triazacyclotridecan-11-yl acetate

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.422639506666667

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.716089076810782

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097288087135935

> <JCHEM_PKA_STRONGEST_BASIC>
6.512775812912388

> <JCHEM_POLAR_SURFACE_AREA>
246.03999999999996

> <JCHEM_REFRACTIVITY>
175.86800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-oxo-1,5,9-triazacyclotridecan-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      15.430  12.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.005  12.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.797  10.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.372   9.987   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.154  10.930   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.164   8.462   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.670   8.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.440   7.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.410   6.304   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+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  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    6                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25   51                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   27   51                                                       
CONECT   51   50   24                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
9-Butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₃N₃O₁₄

Average Mass

727.8050 Da

Monoisotopic Mass

727.35275 Da

IUPAC Name

9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-oxo-1,5,9-triazacyclotridecan-11-yl acetate

Traditional Name

9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-oxo-1,5,9-triazacyclotridecan-11-yl acetate

CAS Registry Number

Not Available

SMILES

CCCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C34H53N3O14/c1-4-6-26(41)37-14-5-12-36-25(40)15-23(35-13-11-22(16-37)48-19(3)39)20-7-9-21(10-8-20)49-34-32(30(45)27(42)18(2)47-34)51-33-31(46)29(44)28(43)24(17-38)50-33/h7-10,18,22-24,27-35,38,42-46H,4-6,11-17H2,1-3H3,(H,36,40)

InChI Key

DKJADYHAHKLZJZ-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

Species Name	Source	Reference
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Macrolactam
Beta amino acid or derivatives
Disaccharide
O-glycosyl compound
Phenol ether
Phenoxy compound
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Oxane
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Polyol
Alcohol
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.12	ALOGPS
logP	-2.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	6.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.04 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.87 m³·mol⁻¹	ChemAxon
Polarizability	74.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75080041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate (NP0243739)

MOL for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D MOL for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D SDF for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D-SDF for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

PDB for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D PDB for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

SMILES for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

INCHI for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

Structure for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D Structure for NP0243739 (9-butanoyl-2-{4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-4-hydroxy-1,5,9-triazacyclotridec-4-en-11-yl acetate)