NP-MRD: Showing NP-Card for 3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid (NP0263390)

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Record Information

Version

2.0

Created at

2022-09-08 06:33:44 UTC

Updated at

2022-09-08 06:33:44 UTC

NP-MRD ID

NP0263390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid

Description

3-[5,8,11,14-Tetrahydroxy-6,9,16-trimethyl-15-(N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208332D          

 54 54  0  0  0  0            999 V2000
    5.0680   14.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   13.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   12.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   11.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   11.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   10.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    9.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    8.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    7.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    6.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    5.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 23 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
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   -7.3066    1.4189    3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7156    1.7235    0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2242    3.0185    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    1.6324   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5236    2.2678   -0.9895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5387    3.6603   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    4.4680   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    4.5850   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7770   -1.1942   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9667   -1.8847    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0264   -1.1532   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4060   -1.2814    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1951   -0.2702   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0159    3.4522    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0964    0.1664   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9859    1.8527   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    0.9374   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9639    3.0967   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1147    3.2517   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0906    3.4930    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -1.8452   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.7233   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -0.7723   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -0.6960   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 49  1  0
 49 48  2  0
 48 47  1  0
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 40 39  1  0
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 35 34  2  0
 34 32  1  0
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 32 30  1  0
 30 31  1  0
 30 29  1  0
 29 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
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 18 19  2  0
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 21 22  1  0
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 26 27  2  0
 27 28  1  0
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 50104  1  0
 50105  1  0
 50106  1  0
 49103  1  0
 48102  1  0
 47101  1  0
 46100  1  0
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 42 96  1  0
 41 95  1  0
 40 94  1  0
 39 93  1  0
 38 92  1  0
 37 91  1  0
 36 90  1  0
 35 89  1  0
 34 88  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 29 84  1  1
 51107  1  1
 52108  1  0
 52109  1  0
 52110  1  0
  7 61  1  6
  6 59  1  0
  6 60  1  0
  5 57  1  0
  5 58  1  0
  4 56  1  0
  2  1  1  0
 10 62  1  0
 11 63  1  6
 12 64  1  0
 12 65  1  0
 12 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 17 70  1  0
 17 71  1  0
 20 72  1  0
 21 73  1  6
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 22 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 28 83  1  0
M  END


  Mrv1652309082208332D          

 54 54  0  0  0  0            999 V2000
    5.0680   14.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   13.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   12.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   11.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   11.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   10.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    9.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    8.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    7.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    6.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    5.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 23 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(C)OC(=O)C(CCC(O)=N)N=C(O)C(C)N=C(O)C(C)N=C(O)C(CC(C)C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)

> <INCHI_KEY>
OPTHDMYHZAOJMC-UHFFFAOYSA-N

> <FORMULA>
C40H56N6O8

> <MOLECULAR_WEIGHT>
748.922

> <EXACT_MASS>
748.415962787

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17182523825718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid

> <JCHEM_LOGP>
2.023898172549057

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.433738218725496

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6899334646115172

> <JCHEM_PKA_STRONGEST_BASIC>
12.603515873420166

> <JCHEM_POLAR_SURFACE_AREA>
221.04999999999998

> <JCHEM_REFRACTIVITY>
228.3587000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       9.460  27.412   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.880  25.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.807  24.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.227  23.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.154  22.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.574  20.758   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.501  19.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.920  18.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.847  17.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.267  15.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.194  14.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.614  12.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.541  11.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.961  10.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.888   9.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.308   7.827   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.234   6.723   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.654   5.241   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.147   4.864   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.581   4.137   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.088   4.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.074   3.759   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.605   5.205   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       6.567   3.382   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.987   1.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.480   1.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.554   2.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.134   4.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.047   2.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.914   0.796   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.421   1.173   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       6.334  -0.686   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.261  -1.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.768  -1.413   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.681  -3.272   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.174  -3.649   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.608  -4.376   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       3.115  -3.999   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.041  -5.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.695  -2.517   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.914  -0.993   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       1.201  -2.140   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.782  -0.659   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.712  -0.281   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.785  -1.386   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.278  -1.009   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -4.351  -2.113   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -3.698   0.473   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.855   0.446   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.348   0.069   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.435   1.928   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.508   3.032   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.297   3.984   0.000  0.00  0.00           C+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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   22   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
3-[5,8,11,14-Tetrahydroxy-6,9,16-trimethyl-15-(N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidate	Generator

Chemical Formula

C₄₀H₅₆N₆O₈

Average Mass

748.9220 Da

Monoisotopic Mass

748.41596 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(C)OC(=O)C(CCC(O)=N)N=C(O)C(C)N=C(O)C(C)N=C(O)C(CC(C)C)N=C1O

InChI Identifier

InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)

InChI Key

OPTHDMYHZAOJMC-UHFFFAOYSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
N-acyl-amine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

74089745

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid (NP0263390)

MOL for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

3D MOL for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

3D SDF for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

3D-SDF for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

PDB for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

3D PDB for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

SMILES for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

INCHI for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

Structure for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)

3D Structure for NP0263390 (3-[5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-(n-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid)