NP-MRD: Showing NP-Card for (3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0144900)

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Record Information

Version

2.0

Created at

2022-09-01 23:58:47 UTC

Updated at

2022-09-01 23:58:47 UTC

NP-MRD ID

NP0144900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

Pohlianin A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Pohlianin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201582D          

 54 56  0  0  1  0            999 V2000
    5.5254   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.0077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1907    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -0.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    0.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3725    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727    2.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8831    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    3.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691    4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    4.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223    5.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    4.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2174    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    6.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    6.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    3.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    4.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    3.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    1.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2973    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -0.4270    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  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  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  4  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    4.1305    4.3985   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    3.0788   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    3.2626   -3.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7320   -1.1679    0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6465    0.0096    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.0512    3.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -2.5285    0.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -3.6952    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -4.4237    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9735   -4.5215   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -4.9461   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -5.4078   -2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -4.3572   -0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -3.8589   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -4.0450   -1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6204   -3.5255    1.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1142    5.8683    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    6.7764    1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4612    0.6300    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1786    2.6353    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    4.4236   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    4.4528   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    5.6303    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    7.2543    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    8.9582    3.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    6.7104    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    5.1154    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.3589   -3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 32  1  0
 30 29  1  0
 29 28  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
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 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
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 46 47  1  0
 47 48  2  0
 48 49  1  0
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 43 52  1  0
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 53  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
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  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 11 13  1  0
  9 14  1  0
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 17 21  1  0
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 22 23  1  0
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 40 36  1  0
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 32 96  1  0
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 32 98  1  0
 29 90  1  0
 29 91  1  0
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 35 99  1  0
 36100  1  1
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 43107  1  1
 44108  1  0
 44109  1  0
 46110  1  0
 47111  1  0
 49112  1  0
 50113  1  0
 51114  1  0
 54115  1  0
  5 64  1  1
  4 62  1  0
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  2 58  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  8 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 11 69  1  0
 12 70  1  0
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 13 73  1  0
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 16 76  1  0
 17 77  1  1
 23 85  1  0
 24 86  1  0
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 27 88  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 20 84  1  0
M  END


  Mrv1652309022201582D          

 54 56  0  0  1  0            999 V2000
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    6.3314   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.0077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1907    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -0.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    0.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3725    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727    2.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8831    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    3.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691    4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    4.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223    5.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    4.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2174    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    6.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    6.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    3.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    4.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    3.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    1.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2973    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -0.4270    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  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  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0144900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)CN=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H61N7O8/c1-21(2)16-27-34(49)40-20-32(48)45-33(24(7)8)38(53)43-29(18-23(5)6)35(50)41-28(17-22(3)4)36(51)44-30(19-25-11-13-26(47)14-12-25)39(54)46-15-9-10-31(46)37(52)42-27/h11-14,21-24,27-31,33,47H,9-10,15-20H2,1-8H3,(H,40,49)(H,41,50)(H,42,52)(H,43,53)(H,44,51)(H,45,48)/t27-,28-,29-,30-,31-,33-/m0/s1

> <INCHI_KEY>
AFHDCSQCECOYGM-YYTVJKPMSA-N

> <FORMULA>
C39H61N7O8

> <MOLECULAR_WEIGHT>
755.958

> <EXACT_MASS>
755.458161952

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.86807791561012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,15S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-3,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
6.868479852333332

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.65225817072673

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207720954395353

> <JCHEM_PKA_STRONGEST_BASIC>
1.636810616961259

> <JCHEM_POLAR_SURFACE_AREA>
236.08

> <JCHEM_REFRACTIVITY>
204.02349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,15S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.314  -2.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.819  -2.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.287  -4.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.855  -1.453   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.386   0.014   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.423   1.154   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.862   0.605   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.106  -0.915   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.056   1.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.495   1.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.740  -0.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.179  -1.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.545  -1.464   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.812   3.098   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.138   3.881   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.479   3.124   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.122   5.421   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.448   6.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.433   7.744   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.790   5.447   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.781   6.177   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.996   7.702   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.424   8.279   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.782   8.651   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      13.354   8.074   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      12.296   9.192   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.735  10.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.798   8.835   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.739   9.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.178  11.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.120  12.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.676  11.787   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.358   7.359   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.824   7.229   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.944   8.492   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.169   5.835   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.696   5.388   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.665   3.848   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.686   3.388   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.050   4.571   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.195   3.290   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.702   2.910   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.877   1.909   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.022   0.628   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.485   0.728   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.630  -0.553   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.093  -0.453   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.411   0.928   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.875   1.028   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.266   2.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.803   2.109   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      10.413   1.809   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.882   0.342   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.846  -0.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   53                                                  
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                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   43   53                                                       
CONECT   53   52    5   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₁N₇O₈

Average Mass

755.9580 Da

Monoisotopic Mass

755.45816 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)CN=C1O)C(C)C

InChI Identifier

InChI=1S/C39H61N7O8/c1-21(2)16-27-34(49)40-20-32(48)45-33(24(7)8)38(53)43-29(18-23(5)6)35(50)41-28(17-22(3)4)36(51)44-30(19-25-11-13-26(47)14-12-25)39(54)46-15-9-10-31(46)37(52)42-27/h11-14,21-24,27-31,33,47H,9-10,15-20H2,1-8H3,(H,40,49)(H,41,50)(H,42,52)(H,43,53)(H,44,51)(H,45,48)/t27-,28-,29-,30-,31-,33-/m0/s1

InChI Key

AFHDCSQCECOYGM-YYTVJKPMSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	3.05	ALOGPS
logS	-4.3	ALOGPS

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

34217259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10700290

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0144900)

MOL for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0144900 ((3s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-[(4-hydroxyphenyl)methyl]-9-isopropyl-3,12,15-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)