NP-MRD: Showing NP-Card for (10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium) (NP0205686)

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Record Information

Version

2.0

Created at

2022-09-05 01:38:57 UTC

Updated at

2022-09-05 01:38:57 UTC

NP-MRD ID

NP0205686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium)

Description

3,1'-[(2Z)-2-Undecene-1,11-diyl]-3',1''-[(2Z)-2-undecene-1,11-diyl]-3'',1-[(2Z)-2-undecene-1,11-diyl]trispyridinium belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine. Based on a literature review very few articles have been published on 3,1'-[(2Z)-2-Undecene-1,11-diyl]-3',1''-[(2Z)-2-undecene-1,11-diyl]-3'',1-[(2Z)-2-undecene-1,11-diyl]trispyridinium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203382D          

 51 54  0  0  0  0            999 V2000
    8.5466    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686    2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8495    3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8343    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5411    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2630    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2782    3.0055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5715    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577    2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7645    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3999    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4019    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7461   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0826   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0674   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6717   -4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3785   -4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3633   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413   -6.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9346   -5.7758    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.9498   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2507   -6.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963   -7.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8744   -7.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1010   -7.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934   -7.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697   -7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -7.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475   -7.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -7.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785   -6.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -6.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -6.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.5517    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2084   -4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 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  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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 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
 46 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
  1 51  1  0  0  0  0
M  CHG  3   8   1  25   1  42   1
M  END

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
    6.0045    4.2201   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    3.1636   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    2.8347    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    1.3930    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    1.2040    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8826   -0.0182    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0411   -1.0537    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -0.9129    0.6797 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.1180    0.3001    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -2.2138    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -2.7680   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -3.8998    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -4.9867   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -6.1749   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -6.6280   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -7.5125   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -6.6836   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -7.4593    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -7.6800    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -7.9516    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -7.4956    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -8.6002    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746   -8.4804    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -7.1843    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -6.0837    0.7704 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3800   -6.2208    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -4.8531    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333   -4.1264   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186   -3.5873   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -2.1463   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4288   -1.2405    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273    0.0387    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    1.1589   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    2.3932    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    3.5798   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598    4.5529   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526    4.9776    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    5.9840    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    7.0945   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    8.2058   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    8.1695   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    7.1168   -0.3227 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3279    6.0272    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    7.4060   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    7.8152    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    6.9255    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    7.0185   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    7.1920    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    6.1260   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    5.6675    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    5.4036   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    4.2615   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    2.4876   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    3.4849    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003    3.3116    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187    2.0713   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381   -0.1578   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -2.0664    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8886   -3.0261    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7844   -4.5506   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2357   -7.0297    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -5.7702   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -7.2634   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -8.2179    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -8.0889   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5269   -7.8800    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -7.6601    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3363   -9.6325    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8958   -0.0762   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    1.4058   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6559    0.8437    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3531    4.1026    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4451    9.0533   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    9.0610   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    5.1414    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    6.6703   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    8.3293   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    7.6211    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    8.8732    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    7.2949    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    5.8909    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    7.8569   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    6.0857   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    8.1872    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    7.1212    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    5.2386   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    6.5087   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    4.7359    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    6.4212    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    5.3102    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    6.2793   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
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 26 21  2  0
 21 20  1  0
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 19 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
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 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  9  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  1 51  1  0
 51 50  1  0
 50 49  1  0
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
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 43 38  2  0
 38 37  1  0
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 36 35  2  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 32 31  1  0
 24 25  2  0
  7  8  2  0
 41 42  2  0
 31 92  1  0
 31 93  1  0
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 29 88  1  0
 29 89  1  0
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 26 83  1  0
 20 78  1  0
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 18 76  1  0
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 17 75  1  0
 16 72  1  0
 16 73  1  0
 15 70  1  0
 15 71  1  0
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 13 67  1  0
 12 64  1  0
 12 65  1  0
 11 62  1  0
 11 63  1  0
 10 60  1  0
 10 61  1  0
  9 59  1  0
  3 54  1  0
  3 55  1  0
  2 53  1  0
  1 52  1  0
 51122  1  0
 51123  1  0
 50120  1  0
 50121  1  0
 49118  1  0
 49119  1  0
 48116  1  0
 48117  1  0
 47114  1  0
 47115  1  0
 46112  1  0
 46113  1  0
 45110  1  0
 45111  1  0
 44108  1  0
 44109  1  0
 43107  1  0
 37102  1  0
 37103  1  0
 36101  1  0
 35100  1  0
 34 98  1  0
 34 99  1  0
 33 96  1  0
 33 97  1  0
 32 94  1  0
 32 95  1  0
 39104  1  0
 40105  1  0
 41106  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
M  CHG  3   8   1  25   1  42   1
M  END


  Mrv1652309052203382D          

 51 54  0  0  0  0            999 V2000
    8.5466    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686    2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8495    3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8343    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5411    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2630    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2782    3.0055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5715    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577    2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7645    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3999    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4019    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7461   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0826   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0674   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6717   -4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3785   -4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3633   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413   -6.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9346   -5.7758    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.9498   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2507   -6.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963   -7.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8744   -7.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1010   -7.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934   -7.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697   -7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -7.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475   -7.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -7.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785   -6.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -6.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -6.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.5517    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2084   -4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 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  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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 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
 46 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
  1 51  1  0  0  0  0
M  CHG  3   8   1  25   1  42   1
M  END
> <DATABASE_ID>
NP0205686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCCC[N+]2=CC(CC=CCCCCCCCC[N+]3=CC(CC=CCCCCCCCC[N+]4=CC(CC=CCCC1)=CC=C4)=CC=C3)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N3/c1-4-10-16-22-31-46-34-28-41-50(43-46)38-26-20-14-8-3-6-12-18-24-33-48-36-30-42-51(45-48)39-27-21-15-9-2-5-11-17-23-32-47-35-29-40-49(44-47)37-25-19-13-7-1/h16-18,22-24,28-30,34-36,40-45H,1-15,19-21,25-27,31-33,37-39H2/q+3/b22-16-,23-17-,24-18-

> <INCHI_KEY>
RBUNLETXDKVEJY-GVDXQGQHSA-N

> <FORMULA>
C48H72N3

> <MOLECULAR_WEIGHT>
691.123

> <EXACT_MASS>
690.570978591

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
52.29031028154444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z,26Z,42Z)-1lambda5,17lambda5,33lambda5-triazatetracyclo[43.3.1.1^{13,17}.1^{29,33}]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium)

> <JCHEM_LOGP>
1.4738695915847637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
11.64

> <JCHEM_REFRACTIVITY>
227.67509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10Z,26Z,42Z)-1lambda5,17lambda5,33lambda5-triazatetracyclo[43.3.1.1^{13,17}.1^{29,33}]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium)

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      15.954   4.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.301   4.808   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.745   5.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.252   5.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.224   4.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.543   3.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.891   4.070   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      22.919   5.610   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      21.600   6.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.818   5.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.241   4.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.560   3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.746   2.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.773   1.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.617   0.431   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.259  -0.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.686  -2.449   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.887  -3.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.859  -5.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.602  -7.033   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.121  -8.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.440  -9.291   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.411 -10.831   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.064 -11.576   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      29.745 -10.781   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0      29.773  -9.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.468 -12.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.247 -13.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.899 -13.920   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.455 -14.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.948 -14.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.410 -14.858   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.877 -14.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.382 -14.344   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.959 -13.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.640 -12.961   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.454 -11.979   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.427 -10.831   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.080 -11.576   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.760 -10.781   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.789  -9.242   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      12.136  -8.496   0.000  0.00  0.00           N+1
HETATM   43  C   UNK     0      13.456  -9.291   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.514  -6.663   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.313  -5.136   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.341  -3.597   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.599  -2.078   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.080  -0.615   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.773   0.760   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.664   2.016   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.732   3.125   0.000  0.00  0.00           C+0
CONECT    1    2   51                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    1                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₂N₃

Average Mass

691.1230 Da

Monoisotopic Mass

690.57098 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C1CCCC[N+]2=CC(CC=CCCCCCCCC[N+]3=CC(CC=CCCCCCCCC[N+]4=CC(CC=CCCC1)=CC=C4)=CC=C3)=CC=C2

InChI Identifier

InChI=1S/C48H72N3/c1-4-10-16-22-31-46-34-28-41-50(43-46)38-26-20-14-8-3-6-12-18-24-33-48-36-30-42-51(45-48)39-27-21-15-9-2-5-11-17-23-32-47-35-29-40-49(44-47)37-25-19-13-7-1/h16-18,22-24,28-30,34-36,40-45H,1-15,19-21,25-27,31-33,37-39H2/q+3/b22-16-,23-17-,24-18-

InChI Key

RBUNLETXDKVEJY-GVDXQGQHSA-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 pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinium derivatives

Direct Parent

Pyridinium derivatives

Alternative Parents

Substituents

Pyridinium
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

24610942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25227563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium) (NP0205686)

MOL for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

3D MOL for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

3D SDF for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

3D-SDF for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

PDB for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

3D PDB for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

SMILES for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

INCHI for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

Structure for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))

3D Structure for NP0205686 ((10z,26z,42z)-1λ⁵,17λ⁵,33λ⁵-triazatetracyclo[43.3.1.1¹³,¹⁷.1²⁹,³³]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium))