NP-MRD: Showing NP-Card for methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate (NP0293781)

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Record Information

Version

2.0

Created at

2022-09-10 01:59:11 UTC

Updated at

2022-09-10 01:59:11 UTC

NP-MRD ID

NP0293781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate

Description

Methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4(9),5,7,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]Octadeca-2,4,6-triene-18-carboxylate belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1. methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate is found in Alstonia angustifolia. Methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4(9),5,7,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]Octadeca-2,4,6-triene-18-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515062D          

 50 59  0  0  0  0            999 V2000
    3.2945    5.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    5.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    5.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    5.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    4.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    5.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    7.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    6.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    4.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    5.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    6.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    6.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    7.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    8.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   10.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    7.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    4.6539    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  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 12 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 30  1  0  0  0  0
 30 31  2  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
 23 34  1  0  0  0  0
 27 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 30 46  1  0  0  0  0
 39 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 98107  0  0  0  0  0  0  0  0999 V2000
   -5.7911    4.1744    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    2.8051    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.8321    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    0.5463    2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -0.1734    2.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -1.5017    3.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.5660    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -2.1781    0.8934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7574   -2.2639   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -3.2825   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -3.1125   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410   -1.8928   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -0.8623   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -1.0496   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -0.0980   -0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    1.2939   -0.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3342    1.9127   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.6458   -2.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    2.7614   -1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489    3.2929   -2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.0296    0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6548    1.4214    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -0.0215    1.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0108   -0.8222    0.6624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7256   -1.0343    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -1.2107   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -1.4184   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -1.9773   -2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -2.1861   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -3.0112   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -2.5991   -0.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9744   -1.2334   -0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1252   -0.6147    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -0.7749    1.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5318    0.0588    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -0.3890   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.5392   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.5663   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    1.6146   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    1.5934   -2.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9658    2.6535   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683    2.6134   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    2.6148    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    1.5536    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    1.2211    1.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    2.0654    2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -1.6513   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -2.5411   -0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9374   -2.1612    1.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -2.2508    1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    4.2503    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    4.5180    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184    4.8820    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    2.5836    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -0.0227    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740    0.7321    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.6255    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605   -1.6819    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -3.4298    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -3.0128    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.9749    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -4.2409    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875   -3.9203   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953   -1.7099   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.1195   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.3257   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    4.0351   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    3.7681   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    2.4882   -3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    3.0844    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    1.9096    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.5842    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -0.4472    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -1.6136   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.4994    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -2.1915   -2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -2.9718   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -4.0612   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -3.3021   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.5278   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -1.1606    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.4388    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.6296    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -0.2375   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    2.5612   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033    3.6002   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5437    2.6011   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    3.4246   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    3.4138    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    3.1023    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.6423    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.1051    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.2926   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496   -2.2199   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -3.5983   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -3.2104    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0585    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -1.4612    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 78  1  0
 31 79  1  1
 48 95  1  1
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 34 83  1  1
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 33 82  1  0
 32 80  1  6
 50 96  1  0
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 50 98  1  0
 46 90  1  0
 46 91  1  0
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 43 89  1  0
 42 88  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 38 84  1  0
  4 55  1  0
  4 56  1  0
  2 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
M  END


  Mrv1533004241515062D          

 50 59  0  0  0  0            999 V2000
    3.2945    5.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    5.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    5.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    5.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    4.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    5.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    7.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    6.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    4.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    5.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    6.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    6.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    7.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    8.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   10.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    7.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    4.6539    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  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 12 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 30  1  0  0  0  0
 30 31  2  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
 23 34  1  0  0  0  0
 27 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 30 46  1  0  0  0  0
 39 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C2CC3N(CCC4C5=CC=CC=C5N1C34C=CC1=COCC3C4CC5=C(C(CC13)N4C)N(C)C1=CC=C(OC)C=C51)C\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N4O4/c1-6-24-21-45-16-14-33-27-9-7-8-10-35(27)46-40(41(47)49-5)29(24)20-38(45)42(33,46)15-13-25-22-50-23-32-28(25)18-37-39-31(19-36(32)43(37)2)30-17-26(48-4)11-12-34(30)44(39)3/h6-13,15,17,22,28-29,32-33,36-38,40H,14,16,18-21,23H2,1-5H3/b15-13?,24-6-

> <INCHI_KEY>
SGCISICQYKOSHH-UEAFXAOASA-N

> <FORMULA>
C42H48N4O4

> <MOLECULAR_WEIGHT>
672.87

> <EXACT_MASS>
672.367556042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.07934546381445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.145577135666663

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.061313771273069

> <JCHEM_POLAR_SURFACE_AREA>
59.41000000000001

> <JCHEM_REFRACTIVITY>
198.30429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.150   9.884   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.784  10.597   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.306   9.657   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.927   9.838   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.550   7.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.024   7.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.593   6.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.994   5.045   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.952   3.954   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.022   2.593   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.424   2.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.653   4.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.245   4.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.187   4.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   5.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.169   6.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.738   7.211   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.469   6.255   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.039   6.714   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.563   5.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.836   5.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.285   7.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.412   8.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.937   7.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.886   9.115   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.311  10.544   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.786  10.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.599  12.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.387  13.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.142  13.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.091  11.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.905  10.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.639   8.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.837   9.547   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.095  10.861   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.830   9.598   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -3.538  12.366   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -4.969  11.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.483  13.905   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.589  14.976   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.216  16.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.735  16.893   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.466  18.480   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.305  19.825   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.628  15.823   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.002  14.329   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.371   4.778   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.413   6.461   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.863   7.187   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.397   8.687   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19    8   12   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   46                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   23   27                                                  
CONECT   35   32   28   36                                                  
CONECT   36   35                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   30   39                                                  
CONECT   47    9   48                                                       
CONECT   48   47    6   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0,.0,.0,]icosa-2(10),4(9),5,7,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0,.0,.0,]octadeca-2,4,6-triene-18-carboxylic acid	Generator
Methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4(9),5,7,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₈N₄O₄

Average Mass

672.8700 Da

Monoisotopic Mass

672.36756 Da

IUPAC Name

methyl (13E)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1C2CC3N(CCC4C5=CC=CC=C5N1C34C=CC1=COCC3C4CC5=C(C(CC13)N4C)N(C)C1=CC=C(OC)C=C51)C\C2=C\C

InChI Identifier

InChI=1S/C42H48N4O4/c1-6-24-21-45-16-14-33-27-9-7-8-10-35(27)46-40(41(47)49-5)29(24)20-38(45)42(33,46)15-13-25-22-50-23-32-28(25)18-37-39-31(19-36(32)43(37)2)30-17-26(48-4)11-12-34(30)44(39)3/h6-13,15,17,22,28-29,32-33,36-38,40H,14,16,18-21,23H2,1-5H3/b15-13?,24-6-

InChI Key

SGCISICQYKOSHH-UEAFXAOASA-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
Alstonia angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Pleiocarpaman alkaloids

Sub Class

Not Available

Direct Parent

Pleiocarpaman alkaloids

Alternative Parents

Substituents

Pleiocarpaman skeleton
Macroline skeleton
Indolo[3,2-1de][1,5]naphthyridine
Pyridoindole
Beta-carboline
Alpha-amino acid ester
Diazanaphthalene
N-alkylindole
3-alkylindole
Quinolizidine
Naphthyridine
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
Indole or derivatives
Indole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Piperidine
N-methylpyrrole
Heteroaromatic compound
Methyl ester
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
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	5.39	ALOGPS
logP	5.15	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	198.3 m³·mol⁻¹	ChemAxon
Polarizability	75.08 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	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 methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate (NP0293781)

MOL for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

3D MOL for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

3D SDF for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

3D-SDF for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

PDB for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

3D PDB for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

SMILES for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

INCHI for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

Structure for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)

3D Structure for NP0293781 (methyl (13e)-13-ethylidene-17-(2-{7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl}ethenyl)-1,11-diazapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6-triene-18-carboxylate)