NP-MRD: Showing NP-Card for n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid (NP0313899)

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Record Information

Version

2.0

Created at

2022-09-11 11:43:03 UTC

Updated at

2022-09-11 11:43:03 UTC

NP-MRD ID

NP0313899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid

Description

AC1MN9N4 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid is found in Delphinium delavayi. AC1MN9N4 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516112D          

 50 56  0  0  0  0            999 V2000
    0.6309   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    3.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    4.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    4.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    5.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    4.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 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  1  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  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
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 42 48  1  0  0  0  0
  3 48  1  0  0  0  0
 30 48  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
   -0.7528   -4.0891   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -3.4109   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.0254   -0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.5929    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -0.2447    1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2810    0.4406    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.3905    1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.0242    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    1.0974    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -0.7916    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.9464    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800   -2.7558    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.4890    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.3311    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   -0.4770    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659    0.6693    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    1.1559    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830    0.6204    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9713    2.4067   -0.5343 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4340    2.7527   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    2.1674   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278    1.0480   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -0.0767   -3.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    1.0932   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.3534    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.1989    3.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.9705    2.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4784   -1.1929    2.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -2.5618    3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.2087    0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4402   -1.1903   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4162   -0.2284   -1.3163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1922   -0.8359   -2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.6177   -0.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2760    1.8777   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    2.0982   -2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    0.6000    0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6181    0.6790   -1.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3481    1.5740   -2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -0.1086   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.2410   -1.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9790   -0.8003   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929   -0.5145   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    0.8471    0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9280   -0.0134    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.6695    1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7160    1.5139   -0.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1116    2.1269    0.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5227    2.7037   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922    4.0648   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -3.4239   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -4.4389   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -5.0416   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -3.6513   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -3.9108    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -2.3282    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.5860   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.6168   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    1.4397    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -2.2020    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -3.6594    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -3.1515    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -1.1703    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.2498   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004    3.2105   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7450    3.4953    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    3.1280   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    3.0850   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    1.9748   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -1.0347   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -0.0096   -3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.3438    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6565    0.8523    3.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.7030    4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8604   -2.9127    3.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -3.1779    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -2.7114    3.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -1.8240   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -1.6892   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    0.0952   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9872   -1.0186    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731   -0.0415    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    1.2974    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    2.3787   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547    2.8019    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    4.6625   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    4.1603   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1516    4.4102   -2.0000 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  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 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  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 27  1  1
 30 46  1  0
 46 45  1  0
 45 44  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 48 47  1  0
 47 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 32 31  1  0
 31  3  1  0
 37  5  1  0
 15 10  1  0
 37 30  1  0
 31 30  1  0
 47 46  1  0
 41 44  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 19 65  1  1
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  6
 29 78  1  0
 29 79  1  0
 29 80  1  0
 46 98  1  1
 45 96  1  0
 45 97  1  0
 44 95  1  1
 48100  1  1
 50101  1  0
 50102  1  0
 50103  1  0
 47 99  1  6
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  6
 43 92  1  0
 43 93  1  0
 43 94  1  0
 33 82  1  0
 34 83  1  6
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  1
 31 81  1  6
M  END


  Mrv1533004191516112D          

 50 56  0  0  0  0            999 V2000
    0.6309   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    3.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    4.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    4.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    5.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    4.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 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  1  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  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
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 42 48  1  0  0  0  0
  3 48  1  0  0  0  0
 30 48  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3NC(=O)C(C)CC(N)=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)

> <INCHI_KEY>
NXAZXMKMGPWXII-UHFFFAOYSA-N

> <FORMULA>
C37H53N3O10

> <MOLECULAR_WEIGHT>
699.842

> <EXACT_MASS>
699.373094919

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.36817757083791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
0.5089065046666642

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.561169207386364

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.964130389679104

> <JCHEM_PKA_STRONGEST_BASIC>
9.666128588912786

> <JCHEM_POLAR_SURFACE_AREA>
179.10999999999996

> <JCHEM_REFRACTIVITY>
182.28999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.178  -6.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -4.575   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.059   0.696   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.906   2.048   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.185   3.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.354   3.464   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.002   4.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.541   4.658   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.358   5.964   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.636   7.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.097   7.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.280   6.074   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.259   6.129   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.981   7.490   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.163   8.795   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.520   7.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.337   6.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.241   8.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.780   8.960   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.502  10.321   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       6.598   7.655   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.445   2.427   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.162   3.895   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.360  -4.349   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.456   1.487   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.927   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.392  -4.811   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.882  -3.330   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.814  -3.371   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.432  -2.424   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.170  -3.826   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   47   48                                             
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   33   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   36   43   44   48                                             
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44    5   30                                                  
CONECT   48   42    3   30                                                  
CONECT   49   34   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₃N₃O₁₀

Average Mass

699.8420 Da

Monoisotopic Mass

699.37309 Da

IUPAC Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate

Traditional Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC(=O)C3=CC=CC=C3NC(=O)C(C)CC(N)=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)

InChI Key

NXAZXMKMGPWXII-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
Delphinium delavayi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.95	ALOGPS
logP	0.51	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.11 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.29 m³·mol⁻¹	ChemAxon
Polarizability	75.37 Å³	ChemAxon
Number of Rings	7	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

3274629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid (NP0313899)

MOL for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

3D MOL for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

3D SDF for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

3D-SDF for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

PDB for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

3D PDB for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

SMILES for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

INCHI for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

Structure for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)

3D Structure for NP0313899 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-2-methylbutanediimidic acid)