NP-MRD: Showing NP-Card for 1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone (NP0296362)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 05:53:36 UTC

Updated at

2022-09-10 05:53:36 UTC

NP-MRD ID

NP0296362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone

Description

1-[(12E)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5-trien-8-yl]ethan-1-one belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. 1-[(12E)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5-trien-8-yl]ethan-1-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505582D          

 47 57  0  0  0  0            999 V2000
    7.0327   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -5.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -5.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -6.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -5.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -6.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -4.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -6.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -8.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -7.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -6.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -4.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -3.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -1.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 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  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 23 35  1  0  0  0  0
 29 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 12 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  8 47  1  0  0  0  0
 42 47  1  0  0  0  0
M  END

     RDKit          3D

 93103  0  0  0  0  0  0  0  0999 V2000
    6.8358    1.8599   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.9189   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.8091   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -0.5052   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -1.5518   -0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6476   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -3.1414   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.9562    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7719   -2.4481    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -3.4533    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -3.7181    3.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -2.9356    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -1.9228    2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.6752    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -0.6782    0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.4731    0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3763    0.9076    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4830    2.4247    0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9167    2.7623    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    2.3225   -0.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5534    2.8287   -1.5419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    1.9441   -2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.6381   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.8146   -0.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4395    0.1589    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    0.4717    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.3355    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -1.4778    2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.8380    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -3.0060    2.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.0160    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.1371   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -2.3200   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -3.6472   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -2.2507   -1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.2445   -0.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1997    2.9604   -1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    3.1505   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    4.0194   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    4.3440    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.6551   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.9991   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    0.1146   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7647   -1.0605   -0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4209    0.8355   -0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5489    0.1131    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -1.2976    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1433    2.8639   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813    1.5633   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    1.1900   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285    2.8736   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -0.7635   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436   -0.4404   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -3.4699   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.3397   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -3.4136   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -3.9718    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -4.0810    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -4.5230    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -3.0824    4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -1.3043    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    1.3145    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    0.6707    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.7568    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    3.8417    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    2.1924    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    2.5978    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    2.4110   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    1.6702   -3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    0.5590   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.2429   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    1.3701    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -0.0627    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -2.1346    3.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -3.6074    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -4.2736    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -4.2370   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -3.6841   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    0.1234   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    3.8796   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    2.1510   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    4.5369   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    4.4295   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    5.3604    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    3.5800    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    2.0284   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.9937   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.3213   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.6501   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    1.9030   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    0.6550    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.1436    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.8067    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8 47  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 42  1  0
 42 41  1  0
 41 16  1  0
 16 17  1  0
 17 36  1  0
 36 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 31  1  0
 31 29  2  0
 29 30  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 24 23  1  6
 23 22  1  0
 22 21  1  0
 21 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 38 18  1  0
 18 19  1  0
 19 20  1  0
 16 15  1  0
 15 44  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
 45  3  1  0
 44 43  1  0
  9 14  1  0
 47  5  1  0
 18 17  1  0
 44  8  1  0
  9  8  1  0
 24 36  1  0
 20 24  1  0
 25 31  1  0
 20 21  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
 47 93  1  1
 46 91  1  0
 46 92  1  0
 45 90  1  1
 43 88  1  6
 42 86  1  0
 42 87  1  0
 16 62  1  1
 17 63  1  1
 36 79  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 30 75  1  0
 28 74  1  0
 27 73  1  0
 26 72  1  0
 23 70  1  0
 23 71  1  0
 22 68  1  0
 22 69  1  0
 37 80  1  0
 37 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  1
 44 89  1  6
 13 61  1  0
 12 60  1  0
 11 59  1  0
 10 58  1  0
M  END


  Mrv1533004251505582D          

 47 57  0  0  0  0            999 V2000
    7.0327   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -5.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -5.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -6.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -5.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -6.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -4.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -6.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -8.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -7.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -6.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -4.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -3.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -1.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 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  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 23 35  1  0  0  0  0
 29 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 12 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  8 47  1  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C1CN2CCC34C2CC1C1COC(C2C5N(C(C)=O)C6=C(O)C=CC=C6C55CCN6C\C(=C\C)C2CC56)N(C31)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O3/c1-4-23-19-41-15-13-39-28-9-6-7-11-30(28)44-36(39)27(25(23)17-32(39)41)21-47-38(44)34-26-18-33-40(14-16-42(33)20-24(26)5-2)29-10-8-12-31(46)35(29)43(22(3)45)37(34)40/h4-12,25-27,32-34,36-38,46H,13-21H2,1-3H3/b23-4?,24-5-

> <INCHI_KEY>
YQRWCHPSAPRFOS-UBZQNGHCSA-N

> <FORMULA>
C40H46N4O3

> <MOLECULAR_WEIGHT>
630.833

> <EXACT_MASS>
630.356991357

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23078734513739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(12E)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethan-1-one

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
2.854675220125039

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406467796050928

> <JCHEM_PKA_STRONGEST_BASIC>
9.784677235111518

> <JCHEM_POLAR_SURFACE_AREA>
59.49

> <JCHEM_REFRACTIVITY>
184.3474999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(12E)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.128  -3.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.102  -4.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.594  -4.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.150  -2.409   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.551  -2.040   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.165  -1.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.921  -2.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.376  -3.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.838  -3.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.811  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.514  -5.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.978  -6.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.797  -7.703   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.438  -8.438   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.133  -7.602   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.782  -8.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.375  -7.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.957  -8.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.402  -9.851   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.080  -9.777   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.255 -11.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.182 -12.049   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.438 -10.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.821 -10.031   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.083 -10.958   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.541 -10.463   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.699 -11.479   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.842  -8.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.651 -12.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.425 -13.772   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.965 -13.768   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.659 -15.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.119 -15.113   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.345 -13.781   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.111 -12.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.483  -8.201   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.715  -7.050   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.291  -5.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.361  -4.462   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.129  -6.046   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.520  -5.348   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.030  -4.913   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.491  -4.964   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.677  -3.657   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.402  -2.298   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.941  -2.247   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.755  -3.554   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   41   47                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24   35                                             
CONECT   24   23   16   25                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   23   29                                                  
CONECT   36   20   37                                                       
CONECT   37   36   17   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   15   41   42                                                  
CONECT   41   40    8   12                                                  
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    8   42                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₄O₃

Average Mass

630.8330 Da

Monoisotopic Mass

630.35699 Da

IUPAC Name

1-[(12E)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C1CN2CCC34C2CC1C1COC(C2C5N(C(C)=O)C6=C(O)C=CC=C6C55CCN6C\C(=C\C)C2CC56)N(C31)C1=CC=CC=C41

InChI Identifier

InChI=1S/C40H46N4O3/c1-4-23-19-41-15-13-39-28-9-6-7-11-30(28)44-36(39)27(25(23)17-32(39)41)21-47-38(44)34-26-18-33-40(14-16-42(33)20-24(26)5-2)29-10-8-12-31(46)35(29)43(22(3)45)37(34)40/h4-12,25-27,32-34,36-38,46H,13-21H2,1-3H3/b23-4?,24-5-

InChI Key

YQRWCHPSAPRFOS-UBZQNGHCSA-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Indolizidine
Indole or derivatives
Dialkylarylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Piperidine
Oxazinane
1,3-oxazinane
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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
logP	4.85	ALOGPS
logP	2.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.49 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	184.35 m³·mol⁻¹	ChemAxon
Polarizability	70.23 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone (NP0296362)

MOL for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

3D MOL for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

3D SDF for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

3D-SDF for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

PDB for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

3D PDB for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

SMILES for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

INCHI for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

Structure for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)

3D Structure for NP0296362 (1-[(12e)-12-ethylidene-10-{14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-trien-9-yl}-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone)