NP-MRD: Showing NP-Card for {[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0305755)

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Record Information

Version

2.0

Created at

2022-09-10 21:49:43 UTC

Updated at

2022-09-10 21:49:43 UTC

NP-MRD ID

NP0305755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

Description

{[8-Butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on {[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223492D          

 49 51  0  0  0  0            999 V2000
   -1.7022    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    5.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    2.3187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -4.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.1827    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  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
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -0.4160   -6.5938    3.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -5.8851    2.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -6.1226    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -7.4394    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -5.1297    1.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -3.8266    1.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7672   -2.7312    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.5572    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -0.5363    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.5113    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.7258   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.9004   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -2.4238   -2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -2.8875   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2872   -0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9684    0.0622   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    1.0169   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.7932    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    1.8135   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    3.4203    0.1286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    1.7296   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    2.0962   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    2.5067   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.8128   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    4.0403   -0.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1300    3.6417   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.3134    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1297    4.1286    1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    5.3010    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    5.9842    3.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    5.7814    1.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    6.6679    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    2.4321    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    1.2637   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.3828   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.7212   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    0.6245    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    1.7957    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    2.4259    2.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    2.6903    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -0.3073    0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1160   -0.2489   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.8688   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770   -0.6582   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325   -1.2502   -3.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.7813    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -2.0480    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -3.0782    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -2.7269    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -3.7303    0.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4226   -3.2951   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6342   -3.7649    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6711    1.0022    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -3.2843   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -3.7353   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7706    0.0881    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 43  1  0
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 41 46  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 37 41  1  0
 14  7  1  0
 40 33  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
 44 90  1  0
 44 91  1  0
 43 88  1  0
 43 89  1  0
 42 86  1  0
 42 87  1  0
 41 85  1  1
 46 95  1  0
 46 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 50103  1  6
 51104  1  0
 51105  1  0
 51106  1  0
  6 53  1  1
  4 52  1  0
  2  1  1  0
  8 54  1  0
 10 55  1  0
 15 58  1  6
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  1
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  1
 30 80  1  0
 31 32  1  0
 34 81  1  0
 36 82  1  0
 39 83  1  0
 40 84  1  0
 13 56  1  0
 14 57  1  0
M  END


  Mrv1652309102223492D          

 49 51  0  0  0  0            999 V2000
   -1.7022    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    5.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    2.3187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -4.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.1827    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  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
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1CCCCC(C)C(OC(O)=N)C2=CC(O)=C(C(CCCCCl)CCCCC(C)C(OC(O)=N)C3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H57ClN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)

> <INCHI_KEY>
YSZWKXRRCFZDNI-UHFFFAOYSA-N

> <FORMULA>
C38H57ClN2O8

> <MOLECULAR_WEIGHT>
705.33

> <EXACT_MASS>
704.3803445

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.63784518809351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
6.230220045475411

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.029893595895856

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.632156883459156

> <JCHEM_PKA_STRONGEST_BASIC>
10.680304815964043

> <JCHEM_POLAR_SURFACE_AREA>
187.54

> <JCHEM_REFRACTIVITY>
214.33449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.178   1.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.844   0.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.844  -0.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.510  -1.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.824  -0.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.164   0.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.010   2.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.429   3.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331   5.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.608   6.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.859   7.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.119   6.782   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.923   8.309   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.148   9.242   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.953  10.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.569   8.648   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.750   6.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.754   5.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.050   4.213   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.940   2.677   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.473   4.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.507   6.459   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.865   7.184   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.188   7.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.417   3.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.751   4.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.085   3.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.418   4.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.752   3.558   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      16.086   4.328   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      10.077   2.095   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.231   0.506   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.812  -1.045   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.910  -2.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.633  -3.375   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.382  -4.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.122  -3.934   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.318  -5.461   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.092  -6.395   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.288  -7.922   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       3.672  -5.800   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.491  -3.771   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.053  -4.452   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.734  -3.611   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.376  -4.336   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.768  -2.023   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.190  -1.365   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.300   0.171   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.487  -2.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   21   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
{[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₈H₅₇ClN₂O₈

Average Mass

705.3300 Da

Monoisotopic Mass

704.38034 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC1CCCCC(C)C(OC(O)=N)C2=CC(O)=C(C(CCCCCl)CCCCC(C)C(OC(O)=N)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C38H57ClN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)

InChI Key

YSZWKXRRCFZDNI-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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Polyol
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Alkyl halide
Alkyl chloride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

162854639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0305755)

MOL for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D MOL for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D SDF for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D-SDF for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

PDB for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D PDB for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

SMILES for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

INCHI for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

Structure for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D Structure for NP0305755 ({[8-butyl-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)