NP-MRD: Showing NP-Card for methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0254092)

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Record Information

Version

2.0

Created at

2022-09-07 18:08:55 UTC

Updated at

2022-09-07 18:08:55 UTC

NP-MRD ID

NP0254092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 17-ethyl-5-[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-methoxy-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-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4(9),5,7-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-5-[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-methoxy-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 divaricata, Tabernaemontana catharinensis and Tabernaemontana hystrix. Based on a literature review very few articles have been published on methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220082D          

 52 60  0  0  0  0            999 V2000
    1.2244   -4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -4.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -3.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -4.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -5.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -4.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -1.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478   -3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -1.7880    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
    5.3816   -0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3402    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
    0.9323   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.4149    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
    0.6776   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -3.0130    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
    3.2689   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -3.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -3.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -3.3079    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  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 44  1  0  0  0  0
 42 45  1  0  0  0  0
 36 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
   -0.8320    1.7038    3.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    1.7710    2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.9912    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.0923    2.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -0.4943    2.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -0.6656    3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -0.3134    0.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8650   -1.6964    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.8432   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -1.6287   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.8869   -2.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.2610   -3.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -2.6230   -4.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -2.9772   -4.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2967   -2.9593   -3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   -2.5908   -2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385   -2.2384   -2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -1.1140   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3120   -1.8031   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -3.1338   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -3.7740   -1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.1015   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -3.8082   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -3.2179   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -1.9089   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.0830   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.1125   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    0.0249   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -1.1717   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    1.3537    0.2924 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2078    2.4002   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.2091   -1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    3.6784   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    4.7020   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.7823    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    1.1476    2.7261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2880    1.7915    2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    2.0713    1.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1081    1.9854    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919    2.2389   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    0.9894    0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0692   -0.2285    1.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -1.4167    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -1.4698   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.2941    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    0.3610   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.0733    0.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0134    0.6750   -0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8729    1.9215   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    2.0276    0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    2.9405   -0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    4.1224   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    2.2019    4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.6506    3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    2.2622    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.4699    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.7203    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.6461    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.1762    4.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -1.3601    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601    0.3006    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850    0.0494    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -2.4788    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -1.8556    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -1.8070   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -2.6527   -5.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -3.2541   -5.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3142   -3.2294   -3.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099   -2.5753   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -1.2494    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -5.7824   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -5.5104   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -5.1159   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -4.8439   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -3.7635   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    0.7913    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    4.8860   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    5.6469   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    4.5283   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    2.8649    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.4122    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.1956    3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    1.0368    3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085    2.7233    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    3.0879    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    1.0341    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    2.7865    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    1.3564   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    3.1346   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794    2.4764   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    0.8916   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.6162    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -2.2781    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -0.8581   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  6
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 52102  1  0
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 22 71  1  0
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 35 80  1  0
 35 81  1  0
 41 91  1  6
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END


  Mrv1652309072220082D          

 52 60  0  0  0  0            999 V2000
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    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
    0.9323   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6447   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.2689   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5932   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -3.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -3.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -3.3079    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  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 44  1  0  0  0  0
 42 45  1  0  0  0  0
 36 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2CN3CCC4=C(NC5=C(C6CC7C(C(CC8=C6NC6=CC=CC=C86)N(C)CC7=CC)C(=O)OC)C(OC)=CC=C45)C(C2)(C13)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3

> <INCHI_KEY>
QJHYXWBJZHUJGS-UHFFFAOYSA-N

> <FORMULA>
C43H52N4O5

> <MOLECULAR_WEIGHT>
704.912

> <EXACT_MASS>
704.39377079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.54334724388065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 17-ethyl-5-[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-methoxy-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>
6.20619741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.468087061339844

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.469599185510788

> <JCHEM_PKA_STRONGEST_BASIC>
8.557814454273842

> <JCHEM_POLAR_SURFACE_AREA>
99.89

> <JCHEM_REFRACTIVITY>
203.6844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-ethyl-5-[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-methoxy-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                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.286  -9.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.452  -8.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.566  -7.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.046  -8.551   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.635  -8.726   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.310 -10.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.727  -7.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.142  -6.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.690  -5.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.987  -3.785   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.074  -2.693   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.447  -3.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884  -2.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.083  -3.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.846  -5.322   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.409  -5.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.210  -4.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.478  -3.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.282  -1.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.507  -0.877   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.046  -1.745   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.339  -0.635   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.311   0.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.891   1.245   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.666   0.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.152   0.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.413  -0.753   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.469  -1.874   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.861  -1.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.740  -1.226   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.045  -3.079   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.316  -4.318   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.432  -4.128   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.056  -4.508   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.267  -1.609   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.204  -0.753   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.566  -2.464   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.219  -2.181   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.265  -4.016   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.026  -5.624   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.266  -0.237   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       0.716   1.273   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.950   2.339   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.490   2.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.839   0.857   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.102  -4.168   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.565  -5.715   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.707  -6.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.312  -6.317   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.482  -5.068   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.056  -7.085   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.298  -6.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   48                                                  
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   46                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   44                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   19   25                                                  
CONECT   30   27   31   35   41                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   30   42                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   26                                                       
CONECT   45   42   36                                                       
CONECT   46   18   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47    7   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

View in JSmol

Synonyms

Value	Source
Methyl 17-ethyl-5-[15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₂N₄O₅

Average Mass

704.9120 Da

Monoisotopic Mass

704.39377 Da

IUPAC Name

methyl 17-ethyl-5-[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-methoxy-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=C(C6CC7C(C(CC8=C6NC6=CC=CC=C86)N(C)CC7=CC)C(=O)OC)C(OC)=CC=C45)C(C2)(C13)C(=O)OC

InChI Identifier

InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3

InChI Key

QJHYXWBJZHUJGS-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
Ervatamia coronaria	LOTUS Database	35616633
Tabernaemontana catharinensis	LOTUS Database	35616633
Tabernaemontana hystrix	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
3-alkylindole
Pyrroloazepine
Indole
Indole or derivatives
Piperidinecarboxylic acid
Anisole
Phenol ether
Alkyl aryl ether
Azepine
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Methyl ester
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	6.21	ChemAxon
pKa (Strongest Acidic)	15.47	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	203.68 m³·mol⁻¹	ChemAxon
Polarizability	79.54 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

381236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

431073

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-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0254092)

MOL for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D MOL for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D SDF for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D-SDF for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

PDB for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D PDB for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

SMILES for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

INCHI for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

Structure for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D Structure for NP0254092 (methyl 17-ethyl-5-[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-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)