NP-MRD: Showing NP-Card for (1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane (NP0232105)

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Record Information

Version

2.0

Created at

2022-09-06 13:13:35 UTC

Updated at

2022-09-06 13:13:36 UTC

NP-MRD ID

NP0232105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215132D          

 46 56  0  0  1  0            999 V2000
    4.9207    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3798    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -0.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0070   -0.7488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9871   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -0.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1204    0.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3128    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6848   -0.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6452   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8455    0.0044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9271    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    0.9916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1322    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0312    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    0.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    0.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8303    0.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6422    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.5645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2527   -0.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4921    0.2160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1973   -0.2122    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
  9 10  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  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 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  1  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  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
 34 33  1  6  0  0  0
 29 34  1  0  0  0  0
 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 35 40  1  6  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 24 42  1  0  0  0  0
 20 42  1  1  0  0  0
 43 16  1  6  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 13  1  6  0  0  0
  8 45  1  0  0  0  0
 45  4  1  1  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
    8.9898    1.9373   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3204    0.4795   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175   -0.3584   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.2041   -1.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346   -1.4730   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.3731    0.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4320   -0.4076    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    0.9368    0.6535 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7454    1.4082   -0.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2534    2.8004   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    2.8604    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.7909    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.5290    0.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.5599    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4563   -1.8552    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.8740   -0.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8215   -1.5494   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.9557   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.4652    0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5612   -1.0673    1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5329   -0.5861    2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -0.6186    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.6005    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.3793    0.9935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2338   -0.8724    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3341   -1.7815    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306   -1.2635    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9003    0.1465    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    1.0795    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0527    2.3883    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    3.2726    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776    2.5134    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.4060    0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.4992    1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4637   -1.4114   -1.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6938   -0.9137   -1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3662   -0.8161   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -1.8830   -3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689   -1.5052   -2.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243   -0.8243   -1.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.7214   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -0.5445    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.9281   -0.7758 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5709    0.4396   -0.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    0.7613   -0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5651    2.0728   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    2.4069   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    2.4761   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2056    0.3780   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.1092   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -0.0501   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789   -1.4059   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -1.8855    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -2.2048   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -2.3894    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -0.3749    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577   -0.7413    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.6549    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    1.4363   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    3.4159    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    3.2907   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    2.6965    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    3.8608    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.9122    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.0236   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.5287    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -2.1826    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -2.8885   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.4712   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -0.8339   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -0.1762   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -1.7634   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.6389    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -2.1579    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.4630    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.2993    3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -1.0272    4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    0.3766    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -1.6487    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -2.6082    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -2.3699    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.8209    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -1.7360    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4436   -1.9056    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684    0.1096    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8796    0.4687    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509    1.2861   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229    2.1178    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0657    4.1118    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    2.1082    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    3.1619    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    1.8734   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459    0.4394    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378   -2.5207   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    0.1082   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273   -1.6411   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796    0.1698   -3.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586   -0.9470   -4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -1.9808   -4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -2.8805   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -2.4692   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.9407   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.2509   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -1.4941   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.6131   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -0.9398   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.7854   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    0.4272    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    2.8453    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.4311   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 25 41  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 36 37  1  0
 42 24  1  0
 14 19  1  0
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 43 16  1  0
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 44  9  1  0
 34 29  1  0
 45  8  1  0
 45  4  1  0
 37 99  1  0
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 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
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 41106  1  0
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 28 86  1  0
 29 87  1  6
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 31 91  1  0
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 32 93  1  0
 33 94  1  0
 34 95  1  1
 35 96  1  1
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 36 98  1  0
 24 81  1  6
 23 79  1  0
 23 80  1  0
 22 77  1  0
 22 78  1  0
 21 75  1  0
 21 76  1  0
 20 74  1  1
 42107  1  0
 19 73  1  6
 18 71  1  0
 18 72  1  0
 17 69  1  0
 17 70  1  0
 16 68  1  6
 15 67  1  0
 14 66  1  1
 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  6
  8 58  1  1
  7 56  1  0
  7 57  1  0
  6 55  1  1
  5 53  1  0
  5 54  1  0
  3 51  1  0
  3 52  1  0
  2 49  1  0
  2 50  1  0
  1 47  1  0
  1 48  1  0
 46111  1  0
 46112  1  0
 45110  1  1
 43108  1  6
 44109  1  6
M  END


  Mrv1652309062215132D          

 46 56  0  0  1  0            999 V2000
    4.9207    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3798    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -0.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0070   -0.7488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9871   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -0.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1204    0.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3128    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6848   -0.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6452   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8455    0.0044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9271    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    0.9916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1322    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0312    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    0.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    0.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8303    0.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6422    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.5645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2527   -0.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4921    0.2160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1973   -0.2122    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
  9 10  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  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 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  1  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  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
 34 33  1  6  0  0  0
 29 34  1  0  0  0  0
 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 35 40  1  6  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 24 42  1  0  0  0  0
 20 42  1  1  0  0  0
 43 16  1  6  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 13  1  6  0  0  0
  8 45  1  0  0  0  0
 45  4  1  1  0  0  0
 45 46  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCN2C[C@@]3(C[C@@H](C[C@H]4CCCN[C@H]34)[C@H]2C1)[C@@H]1CCC[C@@H](N1)[C@@H]1CC[C@@H]2N[C@H]1N1CCC[C@H]3[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]2[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N6/c1-4-18-45-24-40(22-26(33(45)11-1)20-25-8-6-16-41-38(25)40)35-13-5-10-31(42-35)29-14-15-32-36-27-21-30(34-12-2-3-17-44(34)23-27)28-9-7-19-46(37(28)36)39(29)43-32/h25-39,41-43H,1-24H2/t25-,26-,27-,28+,29+,30-,31-,32?,33-,34+,35+,36+,37+,38+,39?,40+/m1/s1

> <INCHI_KEY>
FDCPZNHADGHOSE-MDMSVLJJSA-N

> <FORMULA>
C40H66N6

> <MOLECULAR_WEIGHT>
631.01

> <EXACT_MASS>
630.534896149

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.64939672395076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,10S,11S,12S,15S,16S,21S)-15-[(2R,6S)-6-[(1S,2S,7R,9R,10R)-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1^{2,10}.1^{12,16}.0^{3,8}.0^{17,21}]tricosane

> <JCHEM_LOGP>
4.758311302666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.409952409168259

> <JCHEM_POLAR_SURFACE_AREA>
45.81

> <JCHEM_REFRACTIVITY>
186.62959999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,10S,11S,12S,15S,16S,21S)-15-[(2R,6S)-6-[(1S,2S,7R,9R,10R)-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1^{2,10}.1^{12,16}.0^{3,8}.0^{17,21}]tricosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.185   0.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.219   1.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.903   2.683   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.553   1.943   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.139   2.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.746   1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.442   0.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.141  -0.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.746  -1.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.709  -2.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.388  -3.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.046  -3.013   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.954  -1.415   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.434  -0.525   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.225   0.711   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.881   1.892   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.584   2.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.978   1.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.850   0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.145  -0.569   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.071  -2.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.366  -2.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.735  -2.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.809  -0.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.178   0.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.197   0.482   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.756   1.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.580   2.846   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.045   2.718   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.525   4.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.010   4.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.015   3.266   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.535   1.817   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.051   1.543   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.883   0.316   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.399   0.042   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.919  -1.407   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.924  -2.582   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.409  -2.308   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -9.888  -0.859   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -8.354  -0.987   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.514   0.136   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.318   1.054   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.338  -0.622   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.519   0.403   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.835  -0.396   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   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26   34   41                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   25                                                  
CONECT   35   27   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   25                                                       
CONECT   42   24   20                                                       
CONECT   43   16    6   44                                                  
CONECT   44   43    9   13                                                  
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

(1S,2R,3S,10S,11S,12S,15S,16S,21S)-15-[(2R,6S)-6-[(1S,2S,7R,9R,10R)-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1^{2,10}.1^{12,16}.0^{3,8}.0^{17,21}]tricosane

Traditional Name

CAS Registry Number

Not Available

SMILES

C1CCN2C[C@@]3(C[C@@H](C[C@H]4CCCN[C@H]34)[C@H]2C1)[C@@H]1CCC[C@@H](N1)[C@@H]1CC[C@@H]2N[C@H]1N1CCC[C@H]3[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]2[C@@H]13

InChI Identifier

InChI=1S/C40H66N6/c1-4-18-45-24-40(22-26(33(45)11-1)20-25-8-6-16-41-38(25)40)35-13-5-10-31(42-35)29-14-15-32-36-27-21-30(34-12-2-3-17-44(34)23-27)28-9-7-19-46(37(28)36)39(29)43-32/h25-39,41-43H,1-24H2/t25-,26-,27-,28+,29+,30-,31-,32?,33-,34+,35+,36+,37+,38+,39?,40+/m1/s1

InChI Key

FDCPZNHADGHOSE-MDMSVLJJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ormosia jamaicensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.76	ChemAxon
pKa (Strongest Basic)	10.41	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	45.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	186.63 m³·mol⁻¹	ChemAxon
Polarizability	76.65 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane (NP0232105)

MOL for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

3D MOL for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

3D SDF for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

3D-SDF for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

PDB for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

3D PDB for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

SMILES for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

INCHI for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

Structure for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)

3D Structure for NP0232105 ((1s,2r,3s,10s,11s,12s,15s,16s,21s)-15-[(2r,6s)-6-[(1s,2s,7r,9r,10r)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-1-yl]piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.1²,¹⁰.1¹²,¹⁶.0³,⁸.0¹⁷,²¹]tricosane)