NP-MRD: Showing NP-Card for (1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one (NP0193334)

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Record Information

Version

2.0

Created at

2022-09-04 10:44:38 UTC

Updated at

2022-09-04 10:44:39 UTC

NP-MRD ID

NP0193334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one

Description

(1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-{2-[(E)-2-{2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]Tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]Tridecan-7-one belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. (1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one is found in Gelsemium elegans. Based on a literature review very few articles have been published on (1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-{2-[(E)-2-{2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]Tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]Tridecan-7-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212442D          

 50 59  0  0  1  0            999 V2000
    5.4586   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -4.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -5.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -5.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1465   -6.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -6.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -7.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -7.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -8.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -9.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489   -6.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162   -5.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186   -6.1426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507   -4.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -3.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2555   -5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882   -5.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234   -6.5260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4139   -6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860   -7.4568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8369   -7.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6667   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602   -6.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728   -6.5533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6177   -7.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523   -8.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5905   -8.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911   -9.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761  -10.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366   -8.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   -7.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -7.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181   -6.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -4.6367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9979   -4.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1681   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -5.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -5.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2171   -4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -3.8834    0.0000 C   0  0  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
  8 43  1  0  0  0  0
 44 43  1  1  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  1  0  0  0
  3 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

 94103  0  0  0  0  0  0  0  0999 V2000
    3.2479    4.5496    3.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    4.1229    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.8675    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    1.7444    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    0.5567    1.4547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.5731    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.0812    1.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.8715   -0.2424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7244   -2.1145   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -2.9631   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -4.1878   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -4.5839   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -5.8160   -2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -6.6647   -3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -3.7590   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -2.5241   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -1.6574   -0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.8501    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.0644    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -3.2454    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -3.5942    2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -4.7854    3.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -5.1197    4.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -2.7603    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -1.5831    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.2061    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    0.0130    0.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6608    1.0233    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    2.2521   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2604    2.1561   -1.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4028    1.0631   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.2013   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.2534   -0.9741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0990    0.5656   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    1.9260   -2.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5852    3.0047   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    3.7419   -2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103    4.8196   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    3.1715   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    2.1145    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.8333    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.6469    1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -0.7926   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    0.4996    0.6469 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7797    1.6671   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7886    1.2575   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.4491   -2.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.2839   -1.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3601    1.5470   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    2.4710   -0.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    4.8678    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    3.7662    3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    5.4323    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.8663    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.7438    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.8355    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -2.7066   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -4.8361   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -6.2604   -3.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -6.9278   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -7.6059   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -4.0461   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -3.9537    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -5.0252    4.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -6.1599    4.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -4.4612    5.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -3.0154    3.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -0.9764    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    0.7598    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.2759    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    3.1795    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    3.1246   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.2625   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.1452   -3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.3205   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0271   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505    0.5771   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.9441   -3.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    3.6150   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7663    4.3222   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024    5.1444   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    5.6848   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108    3.0390    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    4.1689    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.7493   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -1.6056    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    0.5687    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.3734   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    0.8869   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    2.2239   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.0799   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    2.1354   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    1.3849    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    3.3338   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 24  2  0
 24 25  1  0
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 38 81  1  0
 38 82  1  0
M  END


  Mrv1652309042212442D          

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   10.0203   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8369   -7.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6667   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602   -6.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728   -6.5533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6177   -7.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523   -8.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5905   -8.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911   -9.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761  -10.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366   -8.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2181   -6.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8620   -5.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2171   -4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -3.8834    0.0000 C   0  0  1  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
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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 35 34  1  1  0  0  0
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 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
  8 43  1  0  0  0  0
 44 43  1  1  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  1  0  0  0
  3 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C(=C1)\N=N\C1=CC(OC)=CC=C1[C@@]12C[C@H]3[C@H]4CO[C@@H]1C[C@H]4\C(CN3C2=O)=C\C)[C@@]12C[C@H]3[C@H]4CO[C@@H]1C[C@H]4\C(CN3C2=O)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6+,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1

> <INCHI_KEY>
KBADRMCVUDWFPW-TWLSCIBJSA-N

> <FORMULA>
C40H44N4O6

> <MOLECULAR_WEIGHT>
676.814

> <EXACT_MASS>
676.326085153

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.48491294998362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-{2-[(E)-2-{2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0^{3,11}.0^{6,10}]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0^{3,11}.0^{6,10}]tridecan-7-one

> <JCHEM_LOGP>
4.103219121333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7222561353758826

> <JCHEM_POLAR_SURFACE_AREA>
102.26

> <JCHEM_REFRACTIVITY>
191.25980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-{2-[(E)-2-{2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0^{3,11}.0^{6,10}]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0^{3,11}.0^{6,10}]tridecan-7-one

> <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      10.189  -3.306   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.228  -4.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.789  -5.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.383  -6.181   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      12.021  -7.715   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.731  -9.222   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.218  -9.623   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.035 -10.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.473 -11.869   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.415 -12.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.854 -14.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.351 -14.821   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.790 -16.297   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.732 -17.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.410 -13.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.971 -12.227   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      14.030 -11.108   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      15.528 -11.466   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.587 -10.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.148  -8.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.207  -7.754   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.768  -6.278   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.827  -5.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.705  -8.112   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.144  -9.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.085 -10.706   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.524 -12.182   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.573 -12.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.641 -13.919   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.229 -14.174   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.778 -12.879   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.392 -11.533   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.482 -12.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.686 -14.057   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.818 -15.326   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.769 -16.631   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.330 -18.065   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.369 -19.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.175 -16.393   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.537 -14.859   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.827 -13.353   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.340 -12.952   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.986 -10.053   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.918  -8.655   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.329  -8.401   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.780  -9.696   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.166 -11.042   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.076 -10.342   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.872  -8.517   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.740  -7.249   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   43   48                                             
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28   33   41                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   29   41                                                  
CONECT   41   40   27   42                                                  
CONECT   42   41                                                            
CONECT   43    8   44                                                       
CONECT   44   43    5   45                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    8   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    3   45                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₄O₆

Average Mass

676.8140 Da

Monoisotopic Mass

676.32609 Da

IUPAC Name

(1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-{2-[(E)-2-{2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0^{3,11}.0^{6,10}]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0^{3,11}.0^{6,10}]tridecan-7-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C(=C1)\N=N\C1=CC(OC)=CC=C1[C@@]12C[C@H]3[C@H]4CO[C@@H]1C[C@H]4\C(CN3C2=O)=C\C)[C@@]12C[C@H]3[C@H]4CO[C@@H]1C[C@H]4\C(CN3C2=O)=C\C

InChI Identifier

InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6+,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1

InChI Key

KBADRMCVUDWFPW-TWLSCIBJSA-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
Gelsemium elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
3-phenylpyrrolidine
Methoxyaniline
Indolizidine
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Oxepane
Oxane
Benzenoid
N-alkylpyrrolidine
Monocyclic benzene moiety
2-pyrrolidone
Pyrrolidone
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Azo compound
Carboxamide group
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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	4.1	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	102.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	191.26 m³·mol⁻¹	ChemAxon
Polarizability	74.48 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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

35517190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one (NP0193334)

MOL for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

3D MOL for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

3D SDF for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

3D-SDF for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

PDB for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

3D PDB for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

SMILES for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

INCHI for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

Structure for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)

3D Structure for NP0193334 ((1r,3r,4z,8s,10s,11s)-4-ethylidene-8-{2-[(1e)-2-{2-[(1r,3r,4z,8s,10s,11s)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-8-yl]-5-methoxyphenyl}diazen-1-yl]-4-methoxyphenyl}-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one)