NP-MRD: Showing NP-Card for n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid (NP0165366)

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Record Information

Version

2.0

Created at

2022-09-03 00:29:03 UTC

Updated at

2022-09-03 00:29:03 UTC

NP-MRD ID

NP0165366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid

Description

N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]Nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]Nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171508292D          

 48 52  0  0  0  0            999 V2000
    3.0449   11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   11.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   10.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   10.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   10.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    9.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    8.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    7.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    5.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    4.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676   -1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    4.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    4.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    6.1574    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 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
 28 29  1  0  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
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   12.2671    0.4491    2.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3151    0.7203    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589    1.1024    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265    1.4758    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.8950   -0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277    1.3170    0.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    1.1574    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107   -0.5091    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -0.9315    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.3260    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.4238    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -0.2918   -0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1204   -1.4262   -0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -2.3254    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -1.9547    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -3.7528    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -4.6846   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.5712   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -4.9367   -0.8657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1809   -6.2188   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -3.8223   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -2.9602   -0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6928   -3.5286    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -3.3826   -0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7547   -2.3541    0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5530   -1.8759   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -0.4730   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    0.4488   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2970    1.6958   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    2.6293    0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9025    2.1715    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.7708    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -0.1845    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4050   -0.3261    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -1.3671    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.8834   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    4.2102    0.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8899    4.6492   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    3.6630   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    3.5615    0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    2.7313   -1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2091    3.1946   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    1.2859   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.9226   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    1.7509    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    4.8899   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    3.9157   -0.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5821    3.8134   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728   -0.0507    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025   -0.1133    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6478    1.4129    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6894    1.4266    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921   -0.3150    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4478    0.3459    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9581    2.0407    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    2.0274   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    0.9380    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.8095    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    0.0643    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -2.3229    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.1201    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    0.4543    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -0.0669   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -4.0879    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -5.2762   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -5.7316   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -6.5810   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.0523    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -6.8009   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -6.0434   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -6.8894   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -3.2459   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -4.2538   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -1.9124   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.3325   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.9386    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -2.0758   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -2.5230   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -0.0540   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -0.4194   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.4790   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    2.8502    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    2.2589    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    0.8328    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    0.4666    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -1.3446    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.3764    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803   -0.0791    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    4.3767    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    5.6790   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    4.7084   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    2.7477   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    3.7597   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    3.8627   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.3055   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    0.5793   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.2862    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    5.9002   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    4.9070   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    4.2777    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5449    3.7481   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    2.9222   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459    4.7280   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 46  1  0
 46 47  1  0
 47 48  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 12  1  0
 24 22  1  0
 35 25  1  0
 33 28  1  0
 47 30  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  6
 16 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  1
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 24 75  1  6
 25 76  1  1
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  6
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 37 89  1  1
 46 98  1  0
 46 99  1  0
 47100  1  1
 48101  1  0
 48102  1  0
 48103  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
M  END


  Mrv1533004171508292D          

 48 52  0  0  0  0            999 V2000
    3.0449   11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   11.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   10.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   10.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   10.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    9.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    8.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    7.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    5.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    4.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676   -1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    4.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    4.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    6.1574    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 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
 28 29  1  0  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
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0165366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)NC=C\C=C\CC1OC(=O)C=C(C)C(C)CC2OC2C2CCC3OC4(CCC3(C)O2)OC(CC4C)CC(=O)C(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H55NO9/c1-7-11-34(42)39-17-10-8-9-12-30-29(41)18-25(4)28(40)22-27-21-26(5)38(46-27)16-15-37(6)33(48-38)14-13-31(47-37)36-32(45-36)19-23(2)24(3)20-35(43)44-30/h8-10,17,20,23,25-27,30-33,36H,7,11-16,18-19,21-22H2,1-6H3,(H,39,42)/b9-8+,17-10?,24-20?

> <INCHI_KEY>
IGZAIBFGKNESGV-QKFBDVRVSA-N

> <FORMULA>
C38H55NO9

> <MOLECULAR_WEIGHT>
669.856

> <EXACT_MASS>
669.387682355

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59836719946543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.989866809666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.727443825329132

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.131528394192578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.787181136413056

> <JCHEM_POLAR_SURFACE_AREA>
129.76

> <JCHEM_REFRACTIVITY>
181.45620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.684  21.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114  20.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.335  19.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.765  18.840   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.975  19.793   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       8.986  17.316   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.416  16.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.637  15.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.067  14.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.288  13.126   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.719  12.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.939  11.031   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.492  10.791   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.772   9.873   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.921  10.899   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.541   8.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.606   6.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.145   6.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.460   5.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.925   5.469   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.345   3.762   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.750   2.291   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.858   1.221   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.378   0.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.632  -0.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.285  -0.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.824  -0.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.486  -2.531   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.215  -1.519   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.540   0.096   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.116   0.191   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.142  -1.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.880  -2.799   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.857  -3.951   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.433  -2.346   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.146   1.607   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.162   2.810   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.769   2.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.986   0.561   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.817  -0.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.659   4.324   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.680   5.886   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.220   5.932   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.566   7.445   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.026   7.471   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.734   9.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.520  10.361   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.477  11.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   24                                                       
CONECT   24   23   22   25                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36   39                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   25                                                       
CONECT   36   30   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   30   40                                                  
CONECT   40   39                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   12   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1,.1,.0,]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidate	Generator
N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidate	Generator

Chemical Formula

C₃₈H₅₅NO₉

Average Mass

669.8560 Da

Monoisotopic Mass

669.38768 Da

IUPAC Name

N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanamide

Traditional Name

N-[(3E)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)NC=C\C=C\CC1OC(=O)C=C(C)C(C)CC2OC2C2CCC3OC4(CCC3(C)O2)OC(CC4C)CC(=O)C(C)CC1=O

InChI Identifier

InChI=1S/C38H55NO9/c1-7-11-34(42)39-17-10-8-9-12-30-29(41)18-25(4)28(40)22-27-21-26(5)38(46-27)16-15-37(6)33(48-38)14-13-31(47-37)36-32(45-36)19-23(2)24(3)20-35(43)44-30/h8-10,17,20,23,25-27,30-33,36H,7,11-16,18-19,21-22H2,1-6H3,(H,39,42)/b9-8+,17-10?,24-20?

InChI Key

IGZAIBFGKNESGV-QKFBDVRVSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Alpha-acyloxy ketone
Fatty acyl
Oxane
N-acyl-amine
Fatty amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic ketone
Secondary carboxylic acid amide
Lactone
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	4.65	ALOGPS
logP	5.99	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.46 m³·mol⁻¹	ChemAxon
Polarizability	73.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

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 n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid (NP0165366)

MOL for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

3D MOL for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

3D SDF for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

3D-SDF for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

PDB for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

3D PDB for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

SMILES for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

INCHI for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

Structure for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)

3D Structure for NP0165366 (n-[(3e)-5-{2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.1¹,⁴.1²⁰,²⁴.0¹⁷,¹⁹]nonacos-13-en-10-yl}penta-1,3-dien-1-yl]butanimidic acid)