NP-MRD: Showing NP-Card for 15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate (NP0207244)

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Record Information

Version

2.0

Created at

2022-09-05 03:46:54 UTC

Updated at

2022-09-05 03:46:54 UTC

NP-MRD ID

NP0207244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate

Description

15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205462D          

 78 79  0  0  0  0            999 V2000
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
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 23 24  1  4  0  0  0
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 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
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 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
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 65 67  1  0  0  0  0
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 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 44 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END

     RDKit          3D

182183  0  0  0  0  0  0  0  0999 V2000
   15.5054    0.6423    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183    0.3324    1.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327   -0.0720    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182   -0.3562    2.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9332   -0.2365    0.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358   -1.3825   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -1.3241   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6762   -0.0166   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7368   -0.2634   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1947    3.3882   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    4.0372   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.9645    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7759   -5.0230    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8726   -4.4950   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052205462D          

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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 69 70  1  4  0  0  0
 70 71  2  0  0  0  0
 71 72  1  4  0  0  0
 17 72  1  0  0  0  0
 72 73  1  0  0  0  0
 47 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 44 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(NCCCC=CCCCC(C)C1OC(=O)C(C)=CC=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)=CC=CC1C)OC(=O)C(N)C(C)C)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C59H104N4O15/c1-35(2)53(60)57(74)76-45-29-43(64)28-44(65)30-48(67)36(3)21-18-23-40(7)54(39(6)20-16-14-12-13-15-17-27-63-58(61-10)62-11)77-56(73)41(8)24-19-22-37(4)49(68)33-50(69)42(9)47(66)26-25-38(5)52(71)34-59(75)55(72)51(70)32-46(31-45)78-59/h12-13,18-19,21-24,35,37-40,42-55,64-72,75H,14-17,20,25-34,60H2,1-11H3,(H2,61,62,63)

> <INCHI_KEY>
PVRLQRUKGWFMCF-UHFFFAOYSA-N

> <FORMULA>
C59H104N4O15

> <MOLECULAR_WEIGHT>
1109.494

> <EXACT_MASS>
1108.749818665

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
125.7839082867853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate

> <JCHEM_LOGP>
2.524223397895467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.153407424865112

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.926785877765269

> <JCHEM_PKA_STRONGEST_BASIC>
12.214589532972727

> <JCHEM_POLAR_SURFACE_AREA>
326.57000000000005

> <JCHEM_REFRACTIVITY>
306.6071999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      33.342  22.330   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      32.008  24.640   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      30.675  22.330   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672  18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   72                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   77                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   74                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   49   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   17   73                                                  
CONECT   73   72                                                            
CONECT   74   47   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   44   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

View in JSmol

Synonyms

Value	Source
15-[10-(N',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoic acid	Generator

Chemical Formula

C₅₉H₁₀₄N₄O₁₅

Average Mass

1109.4940 Da

Monoisotopic Mass

1108.74982 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(NCCCC=CCCCC(C)C1OC(=O)C(C)=CC=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)=CC=CC1C)OC(=O)C(N)C(C)C)=NC

InChI Identifier

InChI=1S/C59H104N4O15/c1-35(2)53(60)57(74)76-45-29-43(64)28-44(65)30-48(67)36(3)21-18-23-40(7)54(39(6)20-16-14-12-13-15-17-27-63-58(61-10)62-11)77-56(73)41(8)24-19-22-37(4)49(68)33-50(69)42(9)47(66)26-25-38(5)52(71)34-59(75)55(72)51(70)32-46(31-45)78-59/h12-13,18-19,21-24,35,37-40,42-55,64-72,75H,14-17,20,25-34,60H2,1-11H3,(H2,61,62,63)

InChI Key

PVRLQRUKGWFMCF-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Alpha-amino acid ester
Valine or derivatives
Macrolide
Alpha-amino acid or derivatives
Fatty acid ester
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Amino acid or derivatives
Guanidine
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Imine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Amine
Organopnictogen compound
Primary aliphatic amine
Primary amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.52	ChemAxon
pKa (Strongest Acidic)	10.93	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	326.57 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	306.61 m³·mol⁻¹	ChemAxon
Polarizability	125.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163016302

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate (NP0207244)

MOL for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

3D MOL for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

3D SDF for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

3D-SDF for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

PDB for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

3D PDB for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

SMILES for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

INCHI for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

Structure for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)

3D Structure for NP0207244 (15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 2-amino-3-methylbutanoate)