NP-MRD: Showing NP-Card for (1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane (NP0182977)

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Record Information

Version

2.0

Created at

2022-09-03 21:48:30 UTC

Updated at

2022-09-03 21:48:30 UTC

NP-MRD ID

NP0182977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane

Description

(1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]Hexatetracontane belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton. Based on a literature review very few articles have been published on (1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]Hexatetracontane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223482D          

 46 56  0  0  1  0            999 V2000
   -2.9646   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4582   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8990   -2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0742   -3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -3.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -2.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -2.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893   -2.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301   -1.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7583    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1504    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1696    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    0.8047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1697    0.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4892    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0848    0.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8068    0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -2.1945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6672   -1.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4887   -1.3925    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  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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  1  0  0  0  0
 19 20  1  6  0  0  0
 15 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  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
 30 29  1  1  0  0  0
 25 30  1  0  0  0  0
 21 30  1  0  0  0  0
 29 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
  6 35  1  0  0  0  0
 35 36  1  6  0  0  0
 31 36  1  1  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  6  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 44 14  1  1  0  0  0
 10 44  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
 45  4  1  6  0  0  0
 45 46  1  0  0  0  0
  1 46  1  0  0  0  0
M  END

     RDKit          3D

112122  0  0  0  0  0  0  0  0999 V2000
   -7.6368    0.4013    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9140    1.5824    2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    2.0083    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.0222    1.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    1.0773    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.2894    0.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8780   -0.7353    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -1.3122    1.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4362   -1.9333    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -1.9081   -0.6215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4624   -2.4304   -1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.6737   -3.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.9012   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.7338   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.6482   -1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2914   -3.0111   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -3.4932   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -2.8934   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -1.4952   -0.4738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8847   -1.0466   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -0.5205   -0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1996   -1.1398   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.1053   -0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9945    1.1600   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    1.7729   -0.9000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698    2.9976   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.8991   -2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    1.9034   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.1607   -1.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.7074   -1.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918    1.6523   -0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6755    3.0353    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    3.3735    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    2.6867    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2089    0.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2272    0.9016    0.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    0.1294    0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7396   -0.6800    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -0.4707    2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406   -0.5615    3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -1.1726    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.2852    1.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.1813    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5073   -0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3027   -0.2782    1.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5727   -0.3924    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4322    0.7087    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0666   -0.2734    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6278    2.4354    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442    1.3533    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    2.1428    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    2.9946    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    0.6335   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    2.1107    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -0.1050    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -1.4634    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -2.0642    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -3.0376    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.6359   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -2.4799   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -3.5106   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -2.5235   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.0369   -3.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -2.4240   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.1598   -3.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.2300   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.8192    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -3.8224   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -3.1187   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -4.5987   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -3.2934   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -3.5752    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -3.0423   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.5377    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.3385   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -1.3674   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -2.0017   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.5563   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    1.8464   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.8982   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    2.0304    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    3.3188   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    3.8660   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    2.7528   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    3.9166   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    1.0844   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    2.2949   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.3228   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.9087   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9313    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    3.8045   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    3.0510    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    4.4552    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    3.1377    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    2.9491   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.2346    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.5739    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    1.1935    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   -0.4052    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -1.7656    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.2609    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237    0.5001    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -1.1052    4.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.4899    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -2.1995    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.1761    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.8312    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -0.8702    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.0322   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832   -0.3099    2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783   -1.4562    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491    0.0467    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 29 30  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
  8 45  1  0
 45 46  1  0
 46  1  1  0
 45  4  1  0
 35  6  1  0
 42 37  1  0
 44  6  1  0
 44 10  1  0
 20 15  1  0
 30 21  1  0
 21 43  1  1
 30 25  1  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
  9 58  1  0
  9 59  1  0
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  1
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  1
 20 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 25 81  1  1
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 31 89  1  6
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  1
 36 97  1  0
 30 88  1  6
 37 98  1  6
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 43107  1  0
 43108  1  0
 44109  1  6
 45110  1  1
 46111  1  0
 46112  1  0
M  END


  Mrv1652309032223482D          

 46 56  0  0  1  0            999 V2000
   -2.9646   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4582   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8990   -2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0742   -3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -3.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -2.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -2.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893   -2.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301   -1.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7583    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1504    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1696    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    0.8047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1697    0.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4892    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0848    0.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8068    0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -2.1945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6672   -1.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4887   -1.3925    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  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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  1  0  0  0  0
 19 20  1  6  0  0  0
 15 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  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
 30 29  1  1  0  0  0
 25 30  1  0  0  0  0
 21 30  1  0  0  0  0
 29 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
  6 35  1  0  0  0  0
 35 36  1  6  0  0  0
 31 36  1  1  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  6  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 44 14  1  1  0  0  0
 10 44  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
 45  4  1  6  0  0  0
 45 46  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCN2C[C@]34C[C@H](C[C@H]5CCCN([C@H]6CCC[C@H](N6)[C@@]67C[C@@H](C[C@H]8CCCN([C@@H]9CCC[C@@H]3N9)[C@H]68)[C@@H]3CCCCN3C7)[C@H]45)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N6/c1-3-17-43-25-39-23-29(31(43)11-1)21-27-9-7-19-45(37(27)39)36-16-6-14-34(42-36)40-24-30(32-12-2-4-18-44(32)26-40)22-28-10-8-20-46(38(28)40)35-15-5-13-33(39)41-35/h27-38,41-42H,1-26H2/t27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40-/m1/s1

> <INCHI_KEY>
QFFYCMZMPCVGBX-SUJNLOJSSA-N

> <FORMULA>
C40H66N6

> <MOLECULAR_WEIGHT>
631.01

> <EXACT_MASS>
630.534896149

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.42031933468252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1^{1,33}.1^{2,6}.1^{7,11}.1^{13,21}.1^{22,26}.0^{14,19}.0^{31,41}.0^{34,39}.0^{21,45}]hexatetracontane

> <JCHEM_LOGP>
5.468228885333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.084797734490003

> <JCHEM_POLAR_SURFACE_AREA>
37.02

> <JCHEM_REFRACTIVITY>
187.12739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1^{1,33}.1^{2,6}.1^{7,11}.1^{13,21}.1^{22,26}.0^{14,19}.0^{31,41}.0^{34,39}.0^{21,45}]hexatetracontane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.534  -1.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.889   0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.355   0.197   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.467  -1.061   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.855  -1.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.245  -2.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.855  -3.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.210  -3.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.678  -5.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.144  -5.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.138  -6.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.594  -7.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.718  -6.297   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.381  -4.715   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.930  -4.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.207  -5.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.605  -4.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.689  -2.989   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.528  -1.864   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.163  -2.652   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.962  -0.174   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.015   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.352   1.281   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.747   2.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.218   2.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.917   4.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.440   4.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.338   3.628   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.729   2.096   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.224   1.502   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.183   1.660   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.913   2.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.479   1.935   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.520   0.423   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.652  -0.658   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.025   0.103   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.308   0.042   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.839   0.208   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.749  -1.035   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.128  -2.444   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.597  -2.610   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.687  -1.368   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.091  -1.411   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.900  -4.096   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.112  -2.459   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.646  -2.599   0.000  0.00  0.00           C+0
CONECT    1    2   46                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   30   43                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25   21                                                  
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    6   36                                                  
CONECT   36   35   31                                                       
CONECT   37   23   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   21                                                       
CONECT   44   14   10    6                                                  
CONECT   45    8    4   46                                                  
CONECT   46   45    1                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆N₆

Average Mass

631.0100 Da

Monoisotopic Mass

630.53490 Da

IUPAC Name

(1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1^{1,33}.1^{2,6}.1^{7,11}.1^{13,21}.1^{22,26}.0^{14,19}.0^{31,41}.0^{34,39}.0^{21,45}]hexatetracontane

Traditional Name

CAS Registry Number

Not Available

SMILES

C1CCN2C[C@]34C[C@H](C[C@H]5CCCN([C@H]6CCC[C@H](N6)[C@@]67C[C@@H](C[C@H]8CCCN([C@@H]9CCC[C@@H]3N9)[C@H]68)[C@@H]3CCCCN3C7)[C@H]45)[C@@H]2C1

InChI Identifier

InChI=1S/C40H66N6/c1-3-17-43-25-39-23-29(31(43)11-1)21-27-9-7-19-45(37(27)39)36-16-6-14-34(42-36)40-24-30(32-12-2-4-18-44(32)26-40)22-28-10-8-20-46(38(28)40)35-15-5-13-33(39)41-35/h27-38,41-42H,1-26H2/t27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40-/m1/s1

InChI Key

QFFYCMZMPCVGBX-SUJNLOJSSA-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 ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Aloperine and related alkaloids

Direct Parent

Ormosia-type alkaloids

Alternative Parents

Substituents

Ormosia-type alkaloid
Quinolizidine
Quinolidine
Piperidine
Tertiary amine
Tertiary aliphatic amine
Aminal
Secondary aliphatic amine
Secondary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.47	ChemAxon
pKa (Strongest Basic)	10.08	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	187.13 m³·mol⁻¹	ChemAxon
Polarizability	77.42 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162903832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane (NP0182977)

MOL for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

3D MOL for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

3D SDF for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

3D-SDF for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

PDB for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

3D PDB for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

SMILES for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

INCHI for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

Structure for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)

3D Structure for NP0182977 ((1r,2s,6r,11r,13r,14s,21s,22s,26s,31r,33s,34s,41s,45s)-7,19,27,39,43,46-hexaazaundecacyclo[25.13.1.1¹,³³.1²,⁶.1⁷,¹¹.1¹³,²¹.1²²,²⁶.0¹⁴,¹⁹.0³¹,⁴¹.0³⁴,³⁹.0²¹,⁴⁵]hexatetracontane)