NP-MRD: Showing NP-Card for 9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate (NP0247239)

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Record Information

Version

2.0

Created at

2022-09-07 09:00:59 UTC

Updated at

2022-09-07 09:00:59 UTC

NP-MRD ID

NP0247239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate

Description

Batzelladine G belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). Based on a literature review very few articles have been published on Batzelladine G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211012D          

 48 53  0  0  1  0            999 V2000
   -9.1239   -7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392   -6.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415   -7.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284   -7.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -7.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -8.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -8.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -7.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -6.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4567   -6.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -7.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498   -7.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -6.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -7.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -7.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1090   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -5.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9950   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -5.7434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9357   -5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -6.8054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8918   -7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -7.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6943   -8.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -7.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -6.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -8.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -8.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -8.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -7.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 41  1  0  0  0  0
 40 42  1  0  0  0  0
 31 42  1  6  0  0  0
 34 42  1  1  0  0  0
 16 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 10 47  1  0  0  0  0
 46 48  1  0  0  0  0
 12 48  1  6  0  0  0
 15 48  1  1  0  0  0
M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
   14.5063   -3.0642   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3960   -2.2139   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3552   -1.9345   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263   -1.1047   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717    0.2079   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    1.1016    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    0.7640    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9698   -0.3998    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347   -0.2922    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698   -1.4999    0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9810   -1.3568   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -1.2073   -0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086   -0.4740   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.3212   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.8491    0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    1.3142    1.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6237    1.0973    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.4102    2.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.7763    1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.7071    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1841    3.0385    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.0183   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.0459   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    0.3716   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    0.3521   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.7297   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    1.7706   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012    1.1008    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103    1.2162   -0.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5681    0.5586    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0308    0.2900    0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6902   -0.6408    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7286   -1.3281    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9128   -1.5892   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6928   -1.5938   -1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6812   -1.6130   -2.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3584   -1.8876   -4.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8331   -0.4624   -2.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    0.2103   -3.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.0059   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653    0.7618   -1.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0751   -0.4240   -0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.9581    3.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9426    0.3493    4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.0809    3.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -0.4950    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -1.3758    1.8226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.2749    0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8008   -3.8343   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1181   -3.5276   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878   -2.4140   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8577   -1.2534   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019   -2.7395    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7623   -1.3195   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8762   -2.8508   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7423   -1.7576   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   -0.9373   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5440    0.0797    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1790    0.7375   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.0812    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965    1.4906   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    1.6806    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5468    0.8053    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889   -1.3850    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398   -0.2496    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3646    0.6390    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752   -0.2244   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -2.3939    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -2.2868   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.5303   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -2.1706    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.1290   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.2940   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    1.0771   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.4202    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    1.6988    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    2.4684    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.0297    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    3.5330    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    3.6184    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.9061    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -0.0302   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    1.5656   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.4888    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    2.0807    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -0.6451   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    0.9679   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -0.2633   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -0.2379   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    2.3929   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    2.1947   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1312    2.8392   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864    1.3300   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796    1.5808    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.0004    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1935    2.3077    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4578    1.1617    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0646   -0.4140    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6275    1.2280    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1841   -0.1471    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0215   -1.4555    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5083   -0.5815    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1460   -2.2232    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3438   -2.5365   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3472   -0.7038   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3128   -2.5047   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0226   -2.5010   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6038   -2.0918   -4.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0490   -1.0926   -4.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9787   -2.8062   -3.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2485    0.3891   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    1.8833    3.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.6637    4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.0521    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.2154    5.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.8832    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 43112  1  1
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 31 99  1  6
 32100  1  0
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 33102  1  0
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 34104  1  1
 35105  1  0
 35106  1  0
 36107  1  1
 37108  1  0
 37109  1  0
 37110  1  0
 39111  1  0
M  END


  Mrv1652309072211012D          

 48 53  0  0  1  0            999 V2000
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   -0.4647   -7.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498   -7.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -6.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -7.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9656   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -7.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1090   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -5.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9950   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -5.7434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9357   -5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -6.8054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8918   -7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -7.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6943   -8.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -7.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -6.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -8.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -8.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -8.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -7.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 41  1  0  0  0  0
 40 42  1  0  0  0  0
 31 42  1  6  0  0  0
 34 42  1  1  0  0  0
 16 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 10 47  1  0  0  0  0
 46 48  1  0  0  0  0
 12 48  1  6  0  0  0
 15 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0247239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OC(C)CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)N(O)C(=N1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28?,29-,30?,31-,32+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
FMRPIQGALIIBOX-QHMCLULKSA-N

> <FORMULA>
C39H68N6O3

> <MOLECULAR_WEIGHT>
669.012

> <EXACT_MASS>
668.535290074

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.7905125512826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_LOGP>
7.840643003000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27993546579998

> <JCHEM_PKA_STRONGEST_BASIC>
11.361111793038328

> <JCHEM_POLAR_SURFACE_AREA>
92.99999999999999

> <JCHEM_REFRACTIVITY>
192.84899999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-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     -17.031 -13.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.567 -12.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.422 -13.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.958 -13.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.813 -14.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.348 -13.904   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.204 -14.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.739 -14.459   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.595 -15.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.130 -15.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.810 -13.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.345 -13.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.719 -11.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.188 -11.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.867 -13.292   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.466 -14.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.800 -13.292   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.800 -11.752   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.134 -14.062   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.467 -13.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.467 -11.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.801 -14.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.135 -13.292   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.468 -14.062   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.802 -13.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.136 -14.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.469 -13.292   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.803 -14.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.137 -13.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.137 -11.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.470 -10.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.791  -9.475   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.322  -9.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.949 -10.721   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.413 -11.197   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.733 -12.703   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.198 -13.179   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      19.589 -13.734   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      19.963 -15.228   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.804 -13.292   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      16.470 -14.062   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      17.804 -11.752   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.466 -15.602   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.800 -16.372   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.867 -16.372   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.521 -15.568   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -3.986 -16.044   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -2.201 -14.062   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   48                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   29                                                       
CONECT   42   40   31   34                                                  
CONECT   43   16   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   10                                                       
CONECT   48   46   12   15                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₈N₆O₃

Average Mass

669.0120 Da

Monoisotopic Mass

668.53529 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OC(C)CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)N(O)C(=N1)N23

InChI Identifier

InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28?,29-,30?,31-,32+,33+,34+,35+,36+/m1/s1

InChI Key

FMRPIQGALIIBOX-QHMCLULKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
N-hydroxyguanidine
Pyrrolidine
Carboxylic acid ester
Guanidine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic 1,3-dipolar compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049705

Chemspider ID

429323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

490398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate (NP0247239)

MOL for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D MOL for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D SDF for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D-SDF for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

PDB for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D PDB for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

SMILES for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

INCHI for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

Structure for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D Structure for NP0247239 (9-[(1s,4s,6r,10r)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-en-6-yl]nonan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)