NP-MRD: Showing NP-Card for n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid (NP0325210)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 05:47:37 UTC

Updated at

2022-09-12 05:47:37 UTC

NP-MRD ID

NP0325210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid

Description

N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]Nonacos-13-en-12-yl]ethanimidic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid is found in Schisandra sphenanthera. Based on a literature review very few articles have been published on N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]Nonacos-13-en-12-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207472D          

 44 51  0  0  1  0            999 V2000
    8.0120    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750    3.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163    2.1202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0365    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390    1.4555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3240    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0334    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081    0.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4914   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6646   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    0.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6127    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -0.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6477   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716   -2.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7914   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -0.1525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9784    0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3055    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    1.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    1.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6023    0.4820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7773    0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    1.7517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7856    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
  7 17  1  0  0  0  0
 12 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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 29 26  1  6  0  0  0
 30 29  1  6  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  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 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 31 41  1  0  0  0  0
 19 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  5 44  1  0  0  0  0
 19 44  1  0  0  0  0
M  END

     RDKit          3D

 83 90  0  0  0  0  0  0  0  0999 V2000
    1.4944    3.3208   -2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    3.1498   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    4.2551   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    2.0174   -0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    0.7686   -1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6929   -0.2332   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.8428   -0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8873   -0.2906   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -0.8941   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.1853   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.6368    1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.3984    1.9207 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2151   -1.1845    3.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -2.4657    2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -3.5213    3.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -2.3886    1.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -1.0331    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7587   -0.4774    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -0.7330    0.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2334   -2.1454    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -2.3170   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -2.1267   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6673   -3.4765   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.7150   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.8643   -2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.0937   -1.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1250   -2.0754   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    0.0811   -2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -0.8368    0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4612   -1.1387    0.4573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5859    0.0296    0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2298    1.1553    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    1.5855    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477    0.5311    0.3820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9788    0.6726    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    2.0260    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    2.5753    2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.7198    1.1323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0054    3.4423    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    3.5968    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -0.2550    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.4301   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.9605   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648    0.2026   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    3.1965   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    4.3124   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    2.5795   -3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    4.2106    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    1.0318   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    0.2617   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.9986   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -1.8982   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.7365   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693   -0.3182   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -1.9766   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.3822   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.5820   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    1.7751    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    0.6417    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -1.3131    3.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -0.7298    4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.8227    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.6439    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -2.7857    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.6145    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -3.3784   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.7009   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -4.0460    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -3.3389    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -4.0205   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582   -1.5489   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -2.5507   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -2.8846   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -0.0571   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -1.5602    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -1.6880    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    1.9669   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.8366   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    3.6674    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    2.8155    2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    4.3782    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    4.5047    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    0.6196   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  1
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 30  1  0
 30 29  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  6
 38 33  1  0
 33 32  1  0
 31 32  1  1
 31 41  1  0
 31 42  1  0
 42 43  1  0
 42 44  2  0
 29 26  1  0
 26 27  1  0
 26 28  1  6
 26 24  1  0
 24 25  2  0
 44  5  1  0
 17  7  1  0
 41 19  1  0
 17 12  1  0
 44 19  1  0
 24 22  1  0
 31 30  1  0
 33 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  5 49  1  6
  6 50  1  0
  6 51  1  0
  7 52  1  6
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  1
 13 60  1  0
 13 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 30 76  1  1
 29 75  1  1
 34 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 33 77  1  6
 43 83  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
M  END


  Mrv1652309122207472D          

 44 51  0  0  1  0            999 V2000
    8.0120    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750    3.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163    2.1202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0365    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390    1.4555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3240    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0334    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081    0.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4914   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6646   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    0.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6127    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -0.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6477   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716   -2.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7914   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -0.1525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9784    0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3055    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    1.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    1.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6023    0.4820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7773    0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    1.7517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7856    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
  7 17  1  0  0  0  0
 12 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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 29 26  1  6  0  0  0
 30 29  1  6  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  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 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 31 41  1  0  0  0  0
 19 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  5 44  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=N[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23CC23CC[C@@]4(C)[C@@H]5[C@@H]([C@H]6OC(=O)[C@](C)(O)[C@H]6OC5(O2)C(O)=C13)[C@@](C)(O)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO12/c1-12(33)32-13-9-14-25(2,3)41-15-10-16(34)42-30(14,15)11-29-8-7-26(4)20-18(27(5,38)23(26)36)19-22(28(6,39)24(37)40-19)43-31(20,44-29)21(35)17(13)29/h13-15,18-20,22,35,38-39H,7-11H2,1-6H3,(H,32,33)/t13-,14-,15+,18+,19+,20-,22-,26-,27+,28+,29?,30+,31?/m0/s1

> <INCHI_KEY>
PYUNFEXAYKBOOH-YUUBCCISSA-N

> <FORMULA>
C31H39NO12

> <MOLECULAR_WEIGHT>
617.648

> <EXACT_MASS>
617.2472257

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.61180905880542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacos-13-en-12-yl]ethanimidic acid

> <JCHEM_LOGP>
-0.15383894176179563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.80013044310267

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2414581822172925

> <JCHEM_PKA_STRONGEST_BASIC>
3.0525984463442217

> <JCHEM_POLAR_SURFACE_AREA>
190.64

> <JCHEM_REFRACTIVITY>
146.42120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacos-13-en-12-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.956   8.014   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.594   6.613   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.127   6.464   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      14.699   5.359   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.337   3.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.868   3.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.806   2.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.271   3.238   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.617   4.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.596   4.024   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.179   2.001   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.242   0.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.584  -0.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.245  -1.548   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.041  -3.074   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.157  -0.459   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.652   1.097   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.077   0.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.556   1.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.569  -0.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.462  -1.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.901  -1.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.409  -2.808   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.849  -2.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.147  -4.027   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.449  -1.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.944  -3.304   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.948  -1.507   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.627  -0.285   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.160   0.063   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.770   1.618   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.576   2.683   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.067   2.364   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.591   0.900   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.051   0.900   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.576   2.365   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.111   2.842   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.822   3.270   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.067   4.612   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.578   4.611   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.127   1.253   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.670   3.037   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.035   4.440   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.303   2.782   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    7   12   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   41   44                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   22   31                                                  
CONECT   31   30   32   41   42                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   33   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   31   19                                                       
CONECT   42   31   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Value	Source
N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-Trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1,.0,.0,.0,.0,.0,]nonacos-13-en-12-yl]ethanimidate	Generator

Chemical Formula

C₃₁H₃₉NO₁₂

Average Mass

617.6480 Da

Monoisotopic Mass

617.24723 Da

IUPAC Name

N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacos-13-en-12-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23CC23CC[C@@]4(C)[C@@H]5[C@@H]([C@H]6OC(=O)[C@](C)(O)[C@H]6OC5(O2)C(O)=C13)[C@@](C)(O)C4=O

InChI Identifier

InChI=1S/C31H39NO12/c1-12(33)32-13-9-14-25(2,3)41-15-10-16(34)42-30(14,15)11-29-8-7-26(4)20-18(27(5,38)23(26)36)19-22(28(6,39)24(37)40-19)43-31(20,44-29)21(35)17(13)29/h13-15,18-20,22,35,38-39H,7-11H2,1-6H3,(H,32,33)/t13-,14-,15+,18+,19+,20-,22-,26-,27+,28+,29?,30+,31?/m0/s1

InChI Key

PYUNFEXAYKBOOH-YUUBCCISSA-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
Schisandra sphenanthera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Furopyran
Furofuran
Ketal
Oxepane
Pyran
Oxane
Monosaccharide
Gamma butyrolactone
Dicarboxylic acid or derivatives
Acyloin
Tetrahydrofuran
Tertiary alcohol
Furan
Dihydrofuran
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.15	ChemAxon
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	3.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	190.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	146.42 m³·mol⁻¹	ChemAxon
Polarizability	61.61 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163189897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid (NP0325210)

MOL for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

3D MOL for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

3D SDF for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

3D-SDF for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

PDB for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

3D PDB for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

SMILES for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

INCHI for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

Structure for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)

3D Structure for NP0325210 (n-[(3r,7r,10s,12s,17s,18r,21r,22s,23r,25s,29s)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacos-13-en-12-yl]ethanimidic acid)