NP-MRD: Showing NP-Card for (2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid (NP0234828)

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Record Information

Version

2.0

Created at

2022-09-06 17:06:53 UTC

Updated at

2022-09-06 17:06:53 UTC

NP-MRD ID

NP0234828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219062D          

 52 55  0  0  0  0            999 V2000
   -2.1278    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    2.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    3.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128   -2.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -3.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -4.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -3.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -2.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  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  2  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    9.8456    2.9514   -3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270    2.1733   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    2.7233   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085    1.9310   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    2.4626   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.6804    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    2.2186    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    1.3621    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    1.9526    2.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    0.0868    1.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -0.8989    2.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1560   -2.0329    2.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -2.6859    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -3.7804    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -4.3718    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -3.8746   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -2.7834    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -2.2055    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.3141    3.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.1757    4.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -0.1636    3.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.5027    2.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6267    0.2346    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    1.4707    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    2.2513   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    3.4634   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.6543   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0007    1.2330   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    1.3288   -3.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6435    1.3766   -4.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    2.5665   -3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    2.5840   -1.9230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    3.3820   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    4.5919   -1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    2.9619   -0.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4666    3.0263    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.8405   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    0.8234   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9572   -0.4444    0.0245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0301   -0.2395    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -1.0941   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.0448   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7485   -1.9981   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -2.1458    1.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1736   -3.4064    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -4.4239    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -3.9403    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -2.6266    1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -1.9636    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.6850    2.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    2.3603   -3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468    3.9318   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  4  5  2  0
  5  6  1  0
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 17 18  2  0
 11 19  1  0
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 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 18 13  1  0
 51 22  1  0
 32 27  1  0
 50 46  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 11 63  1  6
 12 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 22 72  1  1
 23 73  1  0
 23 74  1  0
 27 75  1  1
 28 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 35 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 39 88  1  0
 40 89  1  6
 41 90  1  0
 41 91  1  0
 41 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 46 96  1  1
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
M  END


  Mrv1652309062219062D          

 52 55  0  0  0  0            999 V2000
   -2.1278    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    2.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    3.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128   -2.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -3.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -4.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -3.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -2.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  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  2  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0234828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C=C\C(O)=NC(CC1=CC=CC=C1)C(O)=NC1COC(=O)C2CC(C)CN2C(=O)C(C)N=C(O)C(C)N(C)C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b7-6+,9-8+,18-13+

> <INCHI_KEY>
ZGRSXMWWGUOTAO-XBMCTSEYSA-N

> <FORMULA>
C38H50N6O8

> <MOLECULAR_WEIGHT>
718.852

> <EXACT_MASS>
718.369012594

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.16612788829936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-N-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docos-14-en-3-yl}-C-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid

> <JCHEM_LOGP>
3.4268530281780434

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.554544312883285

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.66031821553797

> <JCHEM_PKA_STRONGEST_BASIC>
2.361150821112808

> <JCHEM_POLAR_SURFACE_AREA>
185.00000000000003

> <JCHEM_REFRACTIVITY>
196.36860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-N-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docos-14-en-3-yl}-C-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.972   4.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.486   5.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.392   4.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.093   4.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.188   3.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.673   3.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.767   2.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.253   3.093   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.644   4.582   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.347   2.009   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.833   2.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.224   3.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.710   4.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.101   5.799   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.587   6.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.681   5.121   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.289   3.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.804   3.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.927   1.331   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.412   1.736   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.535  -0.159   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.629  -1.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.115  -0.837   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.209  -1.921   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.695  -1.515   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.086  -0.026   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.789  -2.599   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.326  -2.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.885  -3.946   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.374  -4.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.693  -4.921   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      14.397  -4.088   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      12.912  -4.494   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.818  -3.410   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.520  -5.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.614  -7.067   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.035  -6.389   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      10.643  -7.878   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.737  -8.962   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.157  -8.284   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.766  -9.773   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.063  -7.200   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.578  -7.606   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.455  -5.711   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.940  -5.305   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.361  -4.627   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.823  -4.715   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.264  -3.280   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.457  -2.305   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       7.752  -3.138   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.238  -2.732   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.332  -3.816   0.000  0.00  0.00           O+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   51                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46   51                                                  
CONECT   51   50   22   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀N₆O₈

Average Mass

718.8520 Da

Monoisotopic Mass

718.36901 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C=C\C(O)=NC(CC1=CC=CC=C1)C(O)=NC1COC(=O)C2CC(C)CN2C(=O)C(C)N=C(O)C(C)N(C)C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b7-6+,9-8+,18-13+

InChI Key

ZGRSXMWWGUOTAO-XBMCTSEYSA-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
Streptomyces hawaiiensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid (NP0234828)

MOL for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

3D MOL for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

3D SDF for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

3D-SDF for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

PDB for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

3D PDB for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

SMILES for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

INCHI for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

Structure for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)

3D Structure for NP0234828 ((2e,4e,6e)-n-[1-({15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl}-c-hydroxycarbonimidoyl)-2-phenylethyl]octa-2,4,6-trienimidic acid)