NP-MRD: Showing NP-Card for n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid (NP0177745)

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Record Information

Version

2.0

Created at

2022-09-03 15:37:29 UTC

Updated at

2022-09-03 15:37:29 UTC

NP-MRD ID

NP0177745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid

Description

n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid is found in Aspergillus carneus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217372D          

 50 53  0  0  0  0            999 V2000
    2.9857   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -0.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 19  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 34 26  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -6.3989    0.8823    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    0.1311   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.7852   -0.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3723    2.1131   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.9426    0.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7012   -0.1938    0.9964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -1.3678    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -1.9946    2.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.3719    0.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9010   -3.1866    0.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -3.8864   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -4.6721    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -3.9373   -1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -3.2755   -0.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4340   -4.1892    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.4466   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9252   -2.1748   -2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -2.9735   -0.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3092   -4.3216   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -4.8311   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -5.3422   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.1553   -0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.4165   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.8609   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.0824   -0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8046    0.8404   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    0.6972   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480    1.3677    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    1.3185    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996    0.5848    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146   -0.0848   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4063    0.3877   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.0813   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3517    3.1208    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.1004   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4689    3.6341    1.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3369    5.0991    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    5.7058    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    4.5777    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    3.3462    1.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    2.0309    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.7240    2.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2125    1.9615    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.4450    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193   -0.0784   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -0.8899   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3738   -5.0621   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4713    4.7197    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 10 11  2  0
 11 12  1  0
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  9 14  1  0
 14 15  1  0
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 17 18  2  0
 17 19  1  0
 19 23  1  0
 23 24  2  3
 24 25  1  0
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 31 32  1  0
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 34 35  2  0
 35 36  1  0
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 20 21  1  0
 20 22  1  0
 49  5  1  0
 33 28  1  0
 41 37  1  0
 48 44  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
  8 61  1  0
  9 62  1  6
 12 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  6
 15 68  1  0
 15 69  1  0
 15 70  1  0
 19 71  1  1
 25 79  1  0
 26 80  1  1
 27 81  1  0
 27 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 44 96  1  1
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 47101  1  0
 47102  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 22 78  1  0
M  END


  Mrv1652309032217372D          

 50 53  0  0  0  0            999 V2000
    2.9857   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -0.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 19  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 34 26  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0177745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(N=C(C)O)C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C2CCCN2C(=O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N6O8/c1-7-21(4)29-35(48)42-18-12-16-27(42)34(47)41-17-11-15-26(41)32(45)38-25(19-24-13-9-8-10-14-24)31(44)39-28(20(2)3)36(49)50-22(5)30(33(46)40-29)37-23(6)43/h8-10,13-14,20-22,25-30H,7,11-12,15-19H2,1-6H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)

> <INCHI_KEY>
NRXZQMCJXXMPFH-UHFFFAOYSA-N

> <FORMULA>
C36H52N6O8

> <MOLECULAR_WEIGHT>
696.846

> <EXACT_MASS>
696.384662658

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.59810017716606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[19-benzyl-9-(butan-2-yl)-11,18,21-trihydroxy-13-methyl-2,8,15-trioxo-16-(propan-2-yl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosa-10,17,20-trien-12-yl]ethanimidic acid

> <JCHEM_LOGP>
4.291309623

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7930277326664377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.188187363259795

> <JCHEM_PKA_STRONGEST_BASIC>
1.6314203114464814

> <JCHEM_POLAR_SURFACE_AREA>
197.28

> <JCHEM_REFRACTIVITY>
183.57460000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosa-10,17,20-trien-12-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.573  -7.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.822  -5.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.630  -4.520   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.190  -5.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.879  -3.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.687  -2.025   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.246  -2.570   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.998  -4.089   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.054  -1.594   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.374  -2.170   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.587  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.371   0.304   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.015  -1.797   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.254   0.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.755   0.424   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.422   1.375   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.397   2.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.006   4.056   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.832   2.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.873   3.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.593   5.061   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.560   4.352   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.432   2.534   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.624   1.559   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.376   0.039   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.065   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.313   3.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.122   4.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.681   4.054   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.489   5.029   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.738   6.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.178   7.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.370   6.119   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.257   1.129   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.697   1.673   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.946   3.193   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.889   0.698   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.411   0.931   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.104  -0.444   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.009  -1.528   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.641  -0.822   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.200  -1.366   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.008  -0.391   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.951  -2.886   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.915  -4.088   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.069  -5.375   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.584  -4.969   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       7.511  -3.431   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       6.319  -2.456   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.568  -0.936   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂N₆O₈

Average Mass

696.8460 Da

Monoisotopic Mass

696.38466 Da

IUPAC Name

N-[19-benzyl-9-(butan-2-yl)-11,18,21-trihydroxy-13-methyl-2,8,15-trioxo-16-(propan-2-yl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosa-10,17,20-trien-12-yl]ethanimidic acid

Traditional Name

N-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosa-10,17,20-trien-12-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(N=C(C)O)C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C2CCCN2C(=O)C2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C36H52N6O8/c1-7-21(4)29-35(48)42-18-12-16-27(42)34(47)41-17-11-15-26(41)32(45)38-25(19-24-13-9-8-10-14-24)31(44)39-28(20(2)3)36(49)50-22(5)30(33(46)40-29)37-23(6)43/h8-10,13-14,20-22,25-30H,7,11-12,15-19H2,1-6H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)

InChI Key

NRXZQMCJXXMPFH-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

Species Name	Source	Reference
Aspergillus carneus	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
logP	4.29	ChemAxon
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	1.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	197.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.57 m³·mol⁻¹	ChemAxon
Polarizability	72.6 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid (NP0177745)

MOL for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

3D MOL for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

3D SDF for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

3D-SDF for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

PDB for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

3D PDB for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

SMILES for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

INCHI for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

Structure for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)

3D Structure for NP0177745 (n-[19-benzyl-11,18,21-trihydroxy-16-isopropyl-13-methyl-2,8,15-trioxo-9-(sec-butyl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0³,⁷]pentacosa-10,17,20-trien-12-yl]ethanimidic acid)