NP-MRD: Showing NP-Card for methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0199217)

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Record Information

Version

2.0

Created at

2022-09-04 17:49:08 UTC

Updated at

2022-09-04 17:49:08 UTC

NP-MRD ID

NP0199217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Description

Methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4,6,8-tetraene-1-carboxylate belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is found in Tabernaemontana pachysiphon. Based on a literature review very few articles have been published on methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219492D          

 51 59  0  0  0  0            999 V2000
    8.7095   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.9011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -1.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -1.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -2.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    1.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    2.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    3.4701    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 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
 37 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 41 44  1  0  0  0  0
 35 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

101109  0  0  0  0  0  0  0  0999 V2000
    2.6379    3.8453    2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    2.3592    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    1.7481    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    2.5647    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    2.1430    1.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    1.8838    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.9991    0.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6678    0.3706   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.0128   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -0.1030   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.4960   -2.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -0.6627   -3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.0409   -4.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -1.1241   -5.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -0.8135   -4.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -0.4316   -3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.3560   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.1148    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9274   -0.5578    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    0.2002    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3733   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    0.1542   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.8852   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -2.0249   -0.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.7340   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -2.4913   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.9253   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.7151   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.8102   -0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3882   -1.0325   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -1.9408   -2.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -0.1009   -2.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875   -0.1524   -3.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.9292    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393   -1.2592    1.8971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3217   -0.5271    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0432    0.5438    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9737    0.5883   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658    1.6893   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    0.5370    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9401    0.8610    1.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    1.7256    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.6054    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.2938    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.3764    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.2369    2.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2591   -0.0057    1.7169 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6329   -1.3564    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -1.8725    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -2.1792    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -3.4858    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    4.2089    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    4.1842    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    4.3086    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.8171    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    2.5973    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    3.5996    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350    2.4933    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790    2.0409    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    0.8265    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    1.4682    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    1.1151   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.5025   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.6716   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.2822   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.4272   -6.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -0.8723   -5.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.1858   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    1.2163    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    1.2780    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -2.9580   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -3.5550   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -3.7049   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    0.2887   -4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -1.2163   -4.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322    0.4792   -4.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -2.7004    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5482   -2.3416    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847   -2.0049    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -0.1580    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9932   -1.2672    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869    1.5228    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773   -0.3452   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0036    0.8321   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140    2.4350   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    1.2989   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820    2.2468   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    1.2946   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    2.7934    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.5114    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    2.1510    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    2.0786   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674   -0.0442    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.8457    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.3637    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -1.4788    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -0.0972    3.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8898   -3.9280   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -3.4966    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 37  1  0
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  7  8  1  0
  8  9  1  0
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 13 14  1  0
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 16 17  2  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 47 48  1  0
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 50 51  1  0
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 29 34  1  0
 29 40  1  0
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  3 46  1  0
 17  9  1  0
 39 85  1  0
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 36 80  1  0
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 35 79  1  1
 44 93  1  0
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 42 90  1  0
 43 91  1  0
 43 92  1  0
 24 71  1  0
 26 72  1  0
 28 73  1  0
 20 70  1  0
 18 69  1  1
 45 95  1  0
 45 96  1  0
 46 97  1  1
 47 98  1  1
  7 61  1  6
  8 62  1  0
  8 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
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 16 68  1  0
  6 58  1  0
  6 59  1  0
  6 60  1  0
  4 56  1  0
  4 57  1  0
  2 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 51 99  1  0
 51100  1  0
 51101  1  0
 34 77  1  0
 34 78  1  0
 40 88  1  6
 33 74  1  0
 33 75  1  0
 33 76  1  0
M  END


  Mrv1652309042219492D          

 51 59  0  0  0  0            999 V2000
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    7.9745   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.9011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -1.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -1.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -2.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    1.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    2.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    3.4701    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 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
 37 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 41 44  1  0  0  0  0
 35 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2CN3CCC4=C(NC5=CC(O)=C(C=C45)C4CC5C(C(CC6=C4NC4=CC=CC=C64)N(C)CC5=CC)C(=O)OC)C(C2)(C13)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3

> <INCHI_KEY>
MWTHBNIWYPKNEY-UHFFFAOYSA-N

> <FORMULA>
C42H50N4O5

> <MOLECULAR_WEIGHT>
690.885

> <EXACT_MASS>
690.378120726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.77839527973846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_LOGP>
5.842524802128414

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.66730570271655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69731157010841

> <JCHEM_PKA_STRONGEST_BASIC>
8.516771851937149

> <JCHEM_POLAR_SURFACE_AREA>
110.89

> <JCHEM_REFRACTIVITY>
199.2021

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      16.258  -1.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.886  -0.561   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.186   0.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.268   2.085   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.624   3.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.829   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.010   3.878   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.587   4.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.005   4.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.169   3.115   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.680   3.510   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.596   5.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.397   6.014   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.634   7.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.071   8.091   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.270   7.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.033   5.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.536   1.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.311   0.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.891   1.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.666   0.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.152   0.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.413  -0.753   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.469  -1.874   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.861  -1.216   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.282  -1.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.507  -0.877   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.509  -2.163   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.740  -1.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.774  -3.035   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.206  -4.192   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.604  -4.520   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.891  -5.235   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.267  -1.609   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.204  -0.753   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.566  -2.464   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.219  -2.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.939  -4.016   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.278  -5.642   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.266  -0.237   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.716   1.273   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.950   2.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.490   2.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.839   0.857   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.943   0.808   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.552   1.117   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.686   2.513   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.707   3.583   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.798   2.136   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.610   5.173   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.732   6.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   47                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18   10   19   45                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27                                                            
CONECT   29   23   30   34   40                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   29   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   22                                                       
CONECT   44   41   35                                                       
CONECT   45   18   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46    7   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₀N₄O₅

Average Mass

690.8850 Da

Monoisotopic Mass

690.37812 Da

IUPAC Name

methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CC2CN3CCC4=C(NC5=CC(O)=C(C=C45)C4CC5C(C(CC6=C4NC4=CC=CC=C64)N(C)CC5=CC)C(=O)OC)C(C2)(C13)C(=O)OC

InChI Identifier

InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3

InChI Key

MWTHBNIWYPKNEY-UHFFFAOYSA-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
Tabernaemontana pachysiphon	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Vobasan skeleton
Catharanthine skeleton
Pyrroloazepine
3-alkylindole
Hydroxyindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Azepine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Pyrrole
Methyl ester
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
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	5.84	ChemAxon
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	199.2 m³·mol⁻¹	ChemAxon
Polarizability	78.78 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	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

163068192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0199217)

MOL for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D MOL for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D SDF for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D-SDF for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

PDB for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D PDB for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

SMILES for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

INCHI for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

Structure for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D Structure for NP0199217 (methyl 17-ethyl-7-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)