NP-MRD: Showing NP-Card for 5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate (NP0251147)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 14:15:20 UTC

Updated at

2022-09-07 14:15:21 UTC

NP-MRD ID

NP0251147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

5-(Acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 5-(Acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509472D          

 53 55  0  0  0  0            999 V2000
    3.9477   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -5.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -5.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -7.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -4.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.1279    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
  4 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
 32 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   -1.2525   -4.2017   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.9751   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -2.7788    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -1.8025    1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1787   -2.0020    2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.7703    1.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4300   -2.7814    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.3609    1.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3457   -0.2657    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.4560    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065    1.0452    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    0.5803    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.0762   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    0.0074   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    0.7322   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4089    0.7971   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -0.1623   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6823   -0.1114   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867   -1.0582   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    1.3695    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747    2.0895    0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.7600    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    1.2964    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    0.2040    0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0076   -0.1926   -1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    0.6537   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.1056   -3.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.8811   -1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.3955    1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3249   -0.2911    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    0.5406    0.8839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3533   -0.2638    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -0.3925    0.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2989   -1.4146    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -1.5725   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -2.4391   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3250   -2.6225   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4548   -3.1029    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    0.9106   -0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2803    0.8862    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    1.0422   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    1.0040    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019    1.2158   -1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    2.0151    0.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0872    1.8361    1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    2.8659    2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    2.6513    4.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    3.9583    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    1.6996    0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8403    1.4040   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    2.2209   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.9400   -3.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    3.2182   -1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -4.1001   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -5.1162   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -4.3813   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.1783   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -2.1362   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038   -2.9675    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -1.9531    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -2.9086    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -2.4585   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -3.7562    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.2184    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -0.6450   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427   -0.5001   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9629   -1.1464   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4833    0.2442   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    0.5136   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438    3.3418    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    3.4500    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    2.1056    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    1.7931    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    1.2926    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.5316   -3.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    0.9201   -4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -0.5570   -3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.2157    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    0.9224    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.7669   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -1.0756    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531   -2.3479    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5519   -3.6990   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2360   -2.0561   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9624   -2.1923   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    1.0692   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0314    2.0664    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5455    0.5083   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145    0.4697    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    3.0137    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    1.5844    4.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    2.9061    4.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    3.2686    4.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    2.6111    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    2.5451   -4.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.8608   -3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    2.2000   -3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 29  4  1  0
 49 31  1  0
 23 12  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  5 59  1  0
  6 60  1  1
  7 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  1
 13 65  1  0
 14 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  6
 27 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  1
 31 79  1  1
 33 80  1  6
 34 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 39 86  1  6
 42 87  1  0
 42 88  1  0
 42 89  1  0
 44 90  1  1
 47 91  1  0
 47 92  1  0
 47 93  1  0
 49 94  1  6
 52 95  1  0
 52 96  1  0
 52 97  1  0
M  END


  Mrv1533004251509472D          

 53 55  0  0  0  0            999 V2000
    3.9477   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -5.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -5.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -7.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -4.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.1279    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
  4 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
 32 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1(O)C(C)C(OC(=O)C2=CC=C(OC(C)=O)C(OC)=C2)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-10-45-34(42)15(2)26(52-32(41)22-11-12-23(46-17(4)36)24(13-22)43-9)29(49-20(7)39)31(34)53-33-30(50-21(8)40)28(48-19(6)38)27(47-18(5)37)25(51-33)14-44-16(3)35/h11-13,15,25-31,33,42H,10,14H2,1-9H3

> <INCHI_KEY>
HPIFNAXCJDAOTL-UHFFFAOYSA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.707

> <EXACT_MASS>
756.247679197

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.42751188802744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.3130466013333324

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775052211444704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.866834649883972

> <JCHEM_POLAR_SURFACE_AREA>
241.24999999999994

> <JCHEM_REFRACTIVITY>
169.48050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.369  -0.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.339  -1.601   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.832  -1.281   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.771  -1.281   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.009  -5.880   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.635  -4.473   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.914  -7.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.445  -6.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.351  -8.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.724  -9.617   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.629 -10.863   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.003 -12.270   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.908 -13.516   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.471 -12.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.566 -11.185   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.287  -8.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.753  -7.448   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.285  -7.609   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.848  -8.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.091  -2.854   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.693  -0.872   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.478   1.110   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.623   0.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.087   0.556   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.232  -0.475   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.408   2.062   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.189   3.171   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.654   3.647   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.798   2.617   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.974   5.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.740   2.219   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.420   3.726   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.955   4.202   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.564   4.756   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.380  -0.793   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.525   0.237   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.204   1.743   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.989  -0.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   29                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   12                                                       
CONECT   24    8   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24    4   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   31   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₄H₄₄O₁₉

Average Mass

756.7070 Da

Monoisotopic Mass

756.24768 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCOC1(O)C(C)C(OC(=O)C2=CC=C(OC(C)=O)C(OC)=C2)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C34H44O19/c1-10-45-34(42)15(2)26(52-32(41)22-11-12-23(46-17(4)36)24(13-22)43-9)29(49-20(7)39)31(34)53-33-30(50-21(8)40)28(48-19(6)38)27(47-18(5)37)25(51-33)14-44-16(3)35/h11-13,15,25-31,33,42H,10,14H2,1-9H3

InChI Key

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Hexose monosaccharide
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Cyclitol or derivatives
Cyclopentanol
Cyclic alcohol
Hemiacetal
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	2.32	ALOGPS
logP	1.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.78	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	241.25 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	169.48 m³·mol⁻¹	ChemAxon
Polarizability	74.43 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate (NP0251147)

MOL for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

3D MOL for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

3D SDF for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

3D-SDF for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

PDB for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

3D PDB for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

SMILES for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

INCHI for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

Structure for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)

3D Structure for NP0251147 (5-(acetyloxy)-3-ethoxy-3-hydroxy-2-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclopentyl 4-(acetyloxy)-3-methoxybenzoate)