NP-MRD: Showing NP-Card for (1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate (NP0321604)

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Record Information

Version

2.0

Created at

2022-09-11 23:53:56 UTC

Updated at

2022-09-11 23:53:57 UTC

NP-MRD ID

NP0321604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate

Description

23-(10-Methyl)undecanoic acid demalonylazalomycin F4a ester 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. It was first documented in 2013 (PMID: 23481678). Based on a literature review very few articles have been published on 23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122201532D          

 83 84  0  0  1  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
   -4.2868    2.4750    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   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
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4315   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  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  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 43 82  1  0  0  0  0
 82 83  1  6  0  0  0
M  END


  Mrv1652309122201532D          

 83 84  0  0  1  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
   -4.2868    2.4750    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   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
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  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  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 48 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
 74 75  1  4  0  0  0
 75 76  2  0  0  0  0
 76 77  1  4  0  0  0
 16 77  1  0  0  0  0
 77 78  1  0  0  0  0
 46 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  1  0  0  0
 80 82  1  0  0  0  0
 43 82  1  0  0  0  0
 82 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0321604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)C(C)=CC=CC(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)C(C)=CC=CC1C)OC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C65H115N3O15/c1-42(2)25-19-15-11-12-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-13-14-18-22-34-68-64(66)67-10)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h13-14,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,11-12,15-22,25-26,31-41H2,1-10H3,(H3,66,67,68)/t44?,45-,46-,47?,49?,50+,51+,52-,53-,54?,55-,56?,57?,58+,59-,61-,62-,65+/m0/s1

> <INCHI_KEY>
UEVRSRIAXOGKNQ-QEYPXDRPSA-N

> <FORMULA>
C65H115N3O15

> <MOLECULAR_WEIGHT>
1178.641

> <EXACT_MASS>
1177.832820015

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
138.06616979961177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S)-10-(N'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate

> <JCHEM_LOGP>
6.304126806984601

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.182972732621753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935527403596044

> <JCHEM_PKA_STRONGEST_BASIC>
12.40979921955758

> <JCHEM_POLAR_SURFACE_AREA>
312.04

> <JCHEM_REFRACTIVITY>
341.2596999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S)-10-(N'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.003  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -9.336  -0.770   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -10.669   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.338   5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      22.673  -0.770   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   77                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   82                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   79                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   48   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   16   78                                                  
CONECT   78   77                                                            
CONECT   79   46   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   43   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

View in JSmol

Synonyms

Value	Source
23-(10-Methyl)undecanoate demalonylazalomycin F4a ester	Generator

Chemical Formula

C₆₅H₁₁₅N₃O₁₅

Average Mass

1178.6410 Da

Monoisotopic Mass

1177.83282 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC(=N)NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)C(C)=CC=CC(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)C(C)=CC=CC1C)OC(=O)CCCCCCCCC(C)C

InChI Identifier

InChI=1S/C65H115N3O15/c1-42(2)25-19-15-11-12-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-13-14-18-22-34-68-64(66)67-10)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h13-14,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,11-12,15-22,25-26,31-41H2,1-10H3,(H3,66,67,68)/t44?,45-,46-,47?,49?,50+,51+,52-,53-,54?,55-,56?,57?,58+,59-,61-,62-,65+/m0/s1

InChI Key

UEVRSRIAXOGKNQ-QEYPXDRPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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

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

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

139583938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan G, Hong K, Lin H, She Z, Li J: New azalomycin F analogs from mangrove Streptomyces sp. 211726 with activity against microbes and cancer cells. Mar Drugs. 2013 Mar 12;11(3):817-29. doi: 10.3390/md11030817. [PubMed:23481678 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate (NP0321604)

MOL for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

3D MOL for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

3D SDF for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

3D-SDF for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

PDB for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

3D PDB for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

SMILES for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

INCHI for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

Structure for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)

3D Structure for NP0321604 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2s)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate)