NP-MRD: Showing NP-Card for {[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0241768)

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Record Information

Version

2.0

Created at

2022-09-07 01:55:43 UTC

Updated at

2022-09-07 01:55:44 UTC

NP-MRD ID

NP0241768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{[13-(Acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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 {[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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


  Mrv1652309072203552D          

 52 54  0  0  0  0            999 V2000
    0.3536   -7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -8.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -7.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -6.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -6.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -7.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -7.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -6.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -6.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -8.1172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -8.1172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -4.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -0.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -3.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -2.5306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -3.7681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -6.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -7.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    0.4666   -8.1855    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -7.2547   -0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -6.5956    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -7.1950    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -5.3761    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -4.4881   -0.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0716   -3.1496   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -2.5708   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -1.3150   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.1074   -3.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.5514   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.1348    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.6400    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -2.3892    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.7499   -1.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3685    1.1213   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483   -0.0346   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    0.2839    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -0.9656   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -1.3336   -1.8186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -0.6373    0.6494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.9827   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    2.2868    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    3.7972    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    4.2182   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    4.2605    1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6715    5.3725    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.4751    0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3425    5.1684   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    6.4876   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    7.2633   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    7.0958    0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    3.1976    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    2.0916   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.8750   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.0420   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    0.7288    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    1.8454    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    2.0458    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    3.0421    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.5613    0.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0033   -0.9437   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -1.9717   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2592   -1.6867    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0594   -0.5085   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4681   -0.3707    0.8209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7086   -0.7650   -1.9132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -1.6996    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.6522    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -2.8071    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -2.9441   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -4.3630   -0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9659   -5.1451   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -7.5254    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -5.1881   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.9392   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.7139   -4.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -1.1807    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -2.5826    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.8747   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    2.0386   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    1.3491    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.9735   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.2143   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    1.0811   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    0.6011    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -1.7851    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    1.9414   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    2.8254   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    2.0162    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.8150    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    4.1057    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    4.2737   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    3.5614   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    5.2522   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.3259    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    5.9609    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    5.0073    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    6.1241    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    5.2548    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    7.5496   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    8.2070   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1074   -1.6655    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407    0.4462   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -2.2483    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.1981    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -2.4655   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -3.6869    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.8871    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -3.6695    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.7871   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -2.1723    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -4.7774    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -5.9192   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 83  1  0
M  END


  Mrv1652309072203552D          

 52 54  0  0  0  0            999 V2000
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   -3.3157   -8.1172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -8.1172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -4.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -0.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -3.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -2.5306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -3.7681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -6.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -7.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H55Cl4NO8/c1-22-10-4-6-12-26(15-9-17-34(42)43)36-31(48)20-28(21-32(36)49)38(52-39(44)50)23(2)11-5-7-13-25(14-8-16-33(40)41)35-29(46)18-27(19-30(35)47)37(22)51-24(3)45/h18-23,25-26,33-34,37-38,46-49H,4-17H2,1-3H3,(H2,44,50)

> <INCHI_KEY>
XLIYEZKUQXAJCM-UHFFFAOYSA-N

> <FORMULA>
C39H55Cl4NO8

> <MOLECULAR_WEIGHT>
807.67

> <EXACT_MASS>
805.2681785

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.00346366558405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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>
9.220065043067862

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.306478887661367

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.329981935873396

> <JCHEM_PKA_STRONGEST_BASIC>
10.453121069782688

> <JCHEM_POLAR_SURFACE_AREA>
160.53

> <JCHEM_REFRACTIVITY>
219.76100000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.660 -14.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.081 -15.447   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.276 -16.974   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.306 -14.513   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.110 -12.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.479 -12.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.475 -11.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.179 -10.417   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.289  -8.881   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.244 -11.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.277 -12.663   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.636 -13.388   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.041 -13.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.188  -9.762   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.522 -10.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.522 -12.072   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.856 -12.842   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.856 -14.382   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -6.189 -15.152   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0      -3.522 -15.152   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -2.848  -8.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.002  -6.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.583  -5.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.681  -3.823   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.404  -2.829   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.153  -1.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.107  -2.270   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.912  -0.743   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.137   0.190   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.557  -0.404   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       1.941   1.718   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.738  -2.433   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.176  -1.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.495  -2.593   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.853  -1.868   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.461  -4.181   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.039  -4.839   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.929  -6.375   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.743  -3.996   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.406  -5.494   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.739  -4.724   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.073  -5.494   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.407  -4.724   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.740  -5.494   0.000  0.00  0.00           C+0
HETATM   45 Cl   UNK     0      13.074  -4.724   0.000  0.00  0.00          Cl+0
HETATM   46 Cl   UNK     0      11.740  -7.034   0.000  0.00  0.00          Cl+0
HETATM   47  C   UNK     0       7.065  -6.957   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.219  -8.546   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.800 -10.097   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.898 -11.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.621 -12.427   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.370 -13.773   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   51                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14   10   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   36   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   40   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₉H₅₅Cl₄NO₈

Average Mass

807.6700 Da

Monoisotopic Mass

805.26818 Da

IUPAC Name

{[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

Traditional Name

{[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

CAS Registry Number

Not Available

SMILES

CC1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1OC(C)=O

InChI Identifier

InChI=1S/C39H55Cl4NO8/c1-22-10-4-6-12-26(15-9-17-34(42)43)36-31(48)20-28(21-32(36)49)38(52-39(44)50)23(2)11-5-7-13-25(14-8-16-33(40)41)35-29(46)18-27(19-30(35)47)37(22)51-24(3)45/h18-23,25-26,33-34,37-38,46-49H,4-17H2,1-3H3,(H2,44,50)

InChI Key

XLIYEZKUQXAJCM-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
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
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
logP	9.22	ChemAxon
pKa (Strongest Acidic)	-4.3	ChemAxon
pKa (Strongest Basic)	10.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	160.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	219.76 m³·mol⁻¹	ChemAxon
Polarizability	85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162980863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0241768)

MOL for NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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 NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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 NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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 NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

PDB for NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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 NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

SMILES for NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

INCHI for NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

Structure for NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-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 NP0241768 ({[13-(acetyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)