NP-MRD: Showing NP-Card for n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid (NP0226823)

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Record Information

Version

2.0

Created at

2022-09-06 05:58:58 UTC

Updated at

2022-09-06 05:58:58 UTC

NP-MRD ID

NP0226823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid

Description

N-[13-benzyl-1,4,11-trihydroxy-9-methyl-7,14-dioxo-3,6-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic 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 N-[13-benzyl-1,4,11-trihydroxy-9-methyl-7,14-dioxo-3,6-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207582D          

 55 58  0  0  0  0            999 V2000
    5.5415   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    3.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    3.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    5.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568    6.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    6.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    7.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    8.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    8.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    7.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373    4.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    0.8947    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  8  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 30 22  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
  4 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
   -1.1863   -4.9556    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -4.7273    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3140   -3.2996   -0.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3905   -2.4359   -0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -0.8921   -0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3057   -0.5529    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.5661    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -0.6536    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139   -0.0880   -1.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    1.1038   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    1.7052   -2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.8975   -0.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6939    2.8946   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    3.8862   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    3.8610   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    2.7973   -1.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    2.6479   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    3.0752   -3.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.9923   -1.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0191    3.1585   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.9663    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    5.0821   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0610   -1.4801    0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -0.5680   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9357   -0.8861   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3738    1.0940    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604   -0.1481    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -0.8188    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -1.0344    2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0867   -2.0290   -1.6784 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0700   -2.6027    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609   -0.3994   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563   -1.6881    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2301    1.2806   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265    2.4321    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    3.3762    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8010   -0.5924   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8469    2.6720   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580    1.6053    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7035   -0.5873    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302   -1.7849    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -1.0864    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    1.1602    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    0.2142    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.4078    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -1.7054    3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -2.8187    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -2.7576    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.7648   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -3.0969   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -3.3216   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -4.1552   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 48  1  0
 48 50  1  0
 48 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 35  1  0
 35 36  1  0
 35 34  2  0
 34 33  1  0
 33 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
 47 42  1  0
 31 33  1  0
 19 15  1  0
 29 24  1  0
 49102  1  0
 49103  1  0
 49104  1  0
 48101  1  0
 50105  1  0
 50106  1  0
 50107  1  0
 37 92  1  1
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 36 91  1  0
 33 90  1  1
 51108  1  6
 52109  1  0
 52110  1  0
 52111  1  0
  4 63  1  1
  7 64  1  0
  8 65  1  1
 14 73  1  0
 15 74  1  1
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 22 81  1  1
 23 82  1  0
 23 83  1  0
 25 84  1  0
 26 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
 32 89  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 11 72  1  0
  2 59  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
M  END


  Mrv1652309062207582D          

 55 58  0  0  0  0            999 V2000
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    4.7231   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    3.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    3.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    5.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568    6.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    6.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    7.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    8.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    8.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    7.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373    4.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    0.8947    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  8  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 30 22  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
  4 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0226823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N=C(O)CC1=CC=CC=C1)C(O)=NC1C(C)OC(=O)C(N=C(O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H56N6O8/c1-23(2)32(43-31(48)22-28-17-12-9-13-18-28)37(50)46-35-26(7)55-41(54)34(25(5)6)45-38(51)33(24(3)4)44-36(49)30-19-14-20-47(30)40(53)29(42-39(35)52)21-27-15-10-8-11-16-27/h8-13,15-18,23-26,29-30,32-35H,14,19-22H2,1-7H3,(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,50)

> <INCHI_KEY>
YWUBVNCUPVUHIM-UHFFFAOYSA-N

> <FORMULA>
C41H56N6O8

> <MOLECULAR_WEIGHT>
760.933

> <EXACT_MASS>
760.415962787

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.53158144948458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[13-benzyl-1,4,11-trihydroxy-9-methyl-7,14-dioxo-3,6-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid

> <JCHEM_LOGP>
5.644042958290559

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9160735940190308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.442593488800827

> <JCHEM_PKA_STRONGEST_BASIC>
2.562498867105328

> <JCHEM_POLAR_SURFACE_AREA>
209.55999999999995

> <JCHEM_REFRACTIVITY>
205.52370000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic 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      10.344  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.816  -1.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.221  -2.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.884   0.055   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.356  -0.139   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.761  -1.560   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.693  -2.785   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.233  -1.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.638  -3.174   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.110  -3.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.570  -4.400   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.301  -0.528   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.773  -0.723   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.178  -2.143   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.841   0.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.694   0.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.047   2.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.270   2.928   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.436   1.923   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.964   2.118   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.896   0.892   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.560   3.538   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.052   4.992   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.539   5.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.534   4.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.980   4.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.487   5.853   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.482   7.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.031   6.733   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.087   3.732   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.683   5.153   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.750   6.378   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.210   5.347   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.806   6.767   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.333   6.962   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.266   5.736   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.929   8.382   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.996   9.608   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.592  11.028   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.119  11.223   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.659  12.254   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.255  13.674   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.322  14.900   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.918  16.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.445  16.515   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.378  15.289   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.782  13.869   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.456   8.577   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.052   9.997   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.389   7.351   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.143   4.121   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.670   4.316   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.547   2.701   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.479   1.475   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.007   1.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   37   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   33   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53    4   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
N-[13-Benzyl-1,4,11-trihydroxy-9-methyl-7,14-dioxo-3,6-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₄₁H₅₆N₆O₈

Average Mass

760.9330 Da

Monoisotopic Mass

760.41596 Da

IUPAC Name

Traditional Name

N-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)CC1=CC=CC=C1)C(O)=NC1C(C)OC(=O)C(N=C(O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C41H56N6O8/c1-23(2)32(43-31(48)22-28-17-12-9-13-18-28)37(50)46-35-26(7)55-41(54)34(25(5)6)45-38(51)33(24(3)4)44-36(49)30-19-14-20-47(30)40(53)29(42-39(35)52)21-27-15-10-8-11-16-27/h8-13,15-18,23-26,29-30,32-35H,14,19-22H2,1-7H3,(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,50)

InChI Key

YWUBVNCUPVUHIM-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
Macrolide lactam
Alpha-amino acid ester
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenylacetamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactone
Lactam
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.64	ChemAxon
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	2.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.52 m³·mol⁻¹	ChemAxon
Polarizability	81.53 Å³	ChemAxon
Number of Rings	4	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

78136634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid (NP0226823)

MOL for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

PDB for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

Structure for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0226823 (n-{13-benzyl-1,4,11-trihydroxy-3,6-diisopropyl-9-methyl-7,14-dioxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)