NP-MRD: Showing NP-Card for 3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid (NP0240538)

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Record Information

Version

2.0

Created at

2022-09-07 00:23:22 UTC

Updated at

2022-09-07 00:23:22 UTC

NP-MRD ID

NP0240538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

Description

3-Oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid 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. 3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid is found in Streptomyces hygroscopicus. 3-Oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004201505232D          

 80 81  0  0  0  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -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  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
   -2.1434    2.0625    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
   -0.0000    0.8250    0.0000 C   0  0  0  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
    1.4289   -2.4750    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.8592   -1.2375    0.0000 C   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
    9.2881   -1.2375    0.0000 C   0  0  0  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  0  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  0  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
   10.0026    0.8250    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  0  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  0  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
    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  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  0  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  0  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
    5.0013    2.0625    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
    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
    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
    8.5737    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
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    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    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    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  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 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
 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
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 66  1  4  0  0  0
 68 69  2  0  0  0  0
 70 69  1  4  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 19 72  1  0  0  0  0
 72 73  1  0  0  0  0
 57 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
M  END


  Mrv1533004201505232D          

 80 81  0  0  0  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -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  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
   -2.1434    2.0625    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
   -0.0000    0.8250    0.0000 C   0  0  0  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
    1.4289   -2.4750    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.8592   -1.2375    0.0000 C   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
    9.2881   -1.2375    0.0000 C   0  0  0  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  0  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  0  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
   10.0026    0.8250    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  0  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  0  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
    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  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  0  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  0  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
    5.0013    2.0625    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
    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
    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
    8.5737    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
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    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    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    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  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 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
 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
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 66  1  4  0  0  0
 68 69  2  0  0  0  0
 70 69  1  4  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 19 72  1  0  0  0  0
 72 73  1  0  0  0  0
 57 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240538

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H105N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-20,34-52,55-56,63-71,75,77H,12-14,17-18,21-33H2,1-9H3,(H,72,73)(H3,60,61,62)

> <INCHI_KEY>
HATCCILQDUAOKX-UHFFFAOYSA-N

> <FORMULA>
C59H105N3O18

> <MOLECULAR_WEIGHT>
1144.492

> <EXACT_MASS>
1143.739313553

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
127.54774116723914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.630887249794231

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.935581384194638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199525073575907

> <JCHEM_PKA_STRONGEST_BASIC>
12.410972930736042

> <JCHEM_POLAR_SURFACE_AREA>
369.57

> <JCHEM_REFRACTIVITY>
315.0282999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -13.337  10.780   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.670   8.470   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -12.003   8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      13.337   7.700   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                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   72                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   54                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54                                                            
CONECT   56   50   57                                                       
CONECT   57   56   58   74                                                  
CONECT   58   57   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   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   19   73                                                  
CONECT   73   72                                                            
CONECT   74   57   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoate	Generator

Chemical Formula

C₅₉H₁₀₅N₃O₁₈

Average Mass

1144.4920 Da

Monoisotopic Mass

1143.73931 Da

IUPAC Name

3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C59H105N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-20,34-52,55-56,63-71,75,77H,12-14,17-18,21-33H2,1-9H3,(H,72,73)(H3,60,61,62)

InChI Key

HATCCILQDUAOKX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

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
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
1,3-dicarbonyl compound
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Carboximidamide
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Imine
Carbonyl group
Organonitrogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
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	1.92	ALOGPS
logP	1.63	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	12.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	369.57 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	315.03 m³·mol⁻¹	ChemAxon
Polarizability	127.55 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

85287341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid (NP0240538)

MOL for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D MOL for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D SDF for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D-SDF for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

PDB for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D PDB for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

SMILES for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

INCHI for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

Structure for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D Structure for NP0240538 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)