NP-MRD: Showing NP-Card for methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0185170)

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Record Information

Version

2.0

Created at

2022-09-04 00:30:13 UTC

Updated at

2022-09-04 00:30:13 UTC

NP-MRD ID

NP0185170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

Vobatricine belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Tabernaemontana corymbosa. Based on a literature review very few articles have been published on Vobatricine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202302D          

 47 55  0  0  1  0            999 V2000
   -4.0639   -4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -5.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -3.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5252   -3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -4.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4456   -2.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -5.3689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8405   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -6.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7383   -7.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -8.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -8.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -8.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -7.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -5.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -5.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -4.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -5.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -7.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2467   -6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -6.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -6.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -7.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -3.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
  5 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  2  0  0  0  0
 17 47  1  0  0  0  0
  8 47  1  0  0  0  0
M  END

     RDKit          3D

 91 99  0  0  0  0  0  0  0  0999 V2000
    7.8238    0.5390    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    0.6649    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.1130    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.5087    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.9144    1.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.4700    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.2842    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.2947   -0.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4630   -0.5002   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    0.0457   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.6507   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -0.3018   -2.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.2987   -0.9391 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5148    1.9697   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.0468   -0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8422   -1.2488   -2.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -1.2603   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.7762   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.5360   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -0.8334   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -0.6200   -1.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7063    0.8591   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.0316   -0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2245    2.1644    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    3.3295    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    4.5199    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    2.1194    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    0.9204    1.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    0.6902    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.0839    0.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6132   -1.4906    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.9297    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -1.5933   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -2.4562    0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -3.3176    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -4.3559    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -5.0938    2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -4.7895    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -3.7381    2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -2.9999    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    0.4311   -0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7391    1.5047   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    2.6067   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    1.3374   -1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201    2.3596   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.3474   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.5676   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.4754    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.3433    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -0.3561    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750    0.4125    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    2.5895    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.0524    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.7466    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.7269    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -1.7565    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -2.0593    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612   -1.5915   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.0065   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    2.8699   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3270   -1.7160   -3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -2.3262   -4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 65  1  0
 18 64  1  0
 16 63  1  0
 11 58  1  0
 13 59  1  6
 14 60  1  0
 14 61  1  0
 15 62  1  1
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
 46 91  1  0
  4 52  1  0
  4 53  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1652309042202302D          

 47 55  0  0  1  0            999 V2000
   -4.0639   -4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -5.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -3.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5252   -3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -4.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4456   -2.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -5.3689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8405   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -6.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7383   -7.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -8.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -8.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -8.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -7.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -5.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -5.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -4.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -5.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -7.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2467   -6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -6.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -6.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -7.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -3.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
  5 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  2  0  0  0  0
 17 47  1  0  0  0  0
  8 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C[C@H]1\C(CN2C)=C\C)C1=CC=C2NC3=C(C=O)[C@H]4C[C@@H]5N(CCC35C2=C1)C\C4=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O3/c1-5-22-19-43(3)34-17-29-25-9-7-8-10-32(25)41-37(29)28(16-27(22)36(34)39(46)47-4)24-11-12-33-31(15-24)40-13-14-44-20-23(6-2)26(18-35(40)44)30(21-45)38(40)42-33/h5-12,15,21,26-28,34-36,41-42H,13-14,16-20H2,1-4H3/b22-5+,23-6+/t26-,27-,28-,34-,35-,36-,40?/m0/s1

> <INCHI_KEY>
GVJFCBIQWCVYNY-SMBQKRSOSA-N

> <FORMULA>
C40H44N4O3

> <MOLECULAR_WEIGHT>
628.817

> <EXACT_MASS>
628.341341293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.65308048356896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,12S,14R,15Z,18S)-15-ethylidene-12-[(11S,12Z,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_LOGP>
4.237811842666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.680971667867762

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.190310361887661

> <JCHEM_PKA_STRONGEST_BASIC>
8.746963487493856

> <JCHEM_POLAR_SURFACE_AREA>
77.67

> <JCHEM_REFRACTIVITY>
190.19589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12S,14R,15Z,18S)-15-ethylidene-12-[(11S,12Z,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-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      -7.586  -7.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.284  -6.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.691  -6.955   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.251  -8.555   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.678  -8.962   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.357  -9.887   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.080  -8.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.439  -7.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.586  -5.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.085  -4.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.307  -3.254   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.522  -2.228   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.586  -5.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.847  -6.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.903  -7.698   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.832  -4.997   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.927  -6.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.466  -6.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.272  -7.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.539  -8.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.345 -10.022   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.436 -11.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.591 -12.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.245 -14.537   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.733 -15.171   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.007 -16.591   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.321 -15.692   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.829 -15.227   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.809 -16.495   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.316 -13.686   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.260 -12.357   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.126 -10.765   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.922  -9.806   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.461  -8.363   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.000  -8.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.080  -7.333   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.571  -7.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.982  -9.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.902 -10.301   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.411  -9.915   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.986 -13.201   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.060 -12.018   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.734 -11.275   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.792 -11.564   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.420 -13.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.999  -8.752   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.193  -7.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15   47                                             
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5    8                                                  
CONECT   16    9   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   21   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   32   35                                                  
CONECT   41   30   23   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   20   47                                                       
CONECT   47   46   17    8                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₄O₃

Average Mass

628.8170 Da

Monoisotopic Mass

628.34134 Da

IUPAC Name

methyl (1S,12S,14R,15Z,18S)-15-ethylidene-12-[(11S,12Z,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C[C@H]1\C(CN2C)=C\C)C1=CC=C2NC3=C(C=O)[C@H]4C[C@@H]5N(CCC35C2=C1)C\C4=C/C

InChI Identifier

InChI=1S/C40H44N4O3/c1-5-22-19-43(3)34-17-29-25-9-7-8-10-32(25)41-37(29)28(16-27(22)36(34)39(46)47-4)24-11-12-33-31(15-24)40-13-14-44-20-23(6-2)26(18-35(40)44)30(21-45)38(40)42-33/h5-12,15,21,26-28,34-36,41-42H,13-14,16-20H2,1-4H3/b22-5+,23-6+/t26-,27-,28-,34-,35-,36-,40?/m0/s1

InChI Key

GVJFCBIQWCVYNY-SMBQKRSOSA-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 corymbosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Vobasan skeleton
Carbazole
3-alkylindole
Indole
Indole or derivatives
Dihydroindole
Indolizidine
Piperidinecarboxylic acid
Aralkylamine
Secondary aliphatic/aromatic amine
N-alkylpyrrolidine
Benzenoid
Piperidine
Methyl ester
Heteroaromatic compound
Pyrrole
Vinylogous amide
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Enamine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Aldehyde
Amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.24	ChemAxon
pKa (Strongest Acidic)	15.19	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	190.2 m³·mol⁻¹	ChemAxon
Polarizability	70.65 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101184895

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0185170 (methyl (1s,12s,14r,15z,18s)-15-ethylidene-12-[(11s,12z,17s)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)