NP-MRD: Showing NP-Card for 3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid (NP0169760)

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Record Information

Version

1.0

Created at

2022-09-03 05:46:32 UTC

Updated at

2022-09-03 05:46:32 UTC

NP-MRD ID

NP0169760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid

Description

3-({3-[(2-Carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on 3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207462D          

 86 87  0  0  0  0            999 V2000
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 N   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    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    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    4.1250    0.0000 C   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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   14.0250    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
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 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
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 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
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 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
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 36 38  1  0  0  0  0
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M  END

     RDKit          3D

191192  0  0  0  0  0  0  0  0999 V2000
   14.3978    2.8840   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1269    3.2954   -2.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8211    2.5679   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8121    3.0978   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936    3.6737    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5147    1.1641   -1.6967 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6255    0.6797   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744    1.2601   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065    0.9149    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371   -0.5335    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -1.1256   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5997   -0.4235   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8499   -2.2945    1.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0407   -6.2959   -2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4619   -7.7843    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032207462D          

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    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    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
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 53 55  1  0  0  0  0
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 56 57  1  0  0  0  0
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 83 85  1  0  0  0  0
 53 85  1  0  0  0  0
 85 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169760

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(78)32-54(74)75)29-45-30-52(73)59(80)62(82,86-45)34-53(84-57(79)33-55(76)77)37(3)22-24-47(68)41(7)51(72)31-49(70)36(2)21-23-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,23,35-53,58-59,66-73,80,82H,12-14,17-18,22,24-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)

> <INCHI_KEY>
WFKYQJAZFRLVJR-UHFFFAOYSA-N

> <FORMULA>
C62H105N3O21

> <MOLECULAR_WEIGHT>
1228.522

> <EXACT_MASS>
1227.724057413

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
131.13295928960594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.4833369298399568

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5595578747413854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9505355270296993

> <JCHEM_PKA_STRONGEST_BASIC>
12.41436509791254

> <JCHEM_POLAR_SURFACE_AREA>
412.94000000000005

> <JCHEM_REFRACTIVITY>
331.4864999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -16.004   7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.670   5.390   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -13.337   7.700   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   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.670  16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  21.560   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.338  20.790   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.338  19.250   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.004  18.480   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005  19.250   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.005  20.790   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.339  18.480   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337  23.100   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  22.330   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      13.337  27.720   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      16.004  26.180   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   80                                                  
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   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   44   53                                                       
CONECT   53   52   54   55   85                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   82                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   58   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   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   19   81                                                  
CONECT   81   80                                                            
CONECT   82   56   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   53   86                                                  
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

View in JSmol

Synonyms

Value	Source
3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoate	Generator

Chemical Formula

C₆₂H₁₀₅N₃O₂₁

Average Mass

1228.5220 Da

Monoisotopic Mass

1227.72406 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(78)32-54(74)75)29-45-30-52(73)59(80)62(82,86-45)34-53(84-57(79)33-55(76)77)37(3)22-24-47(68)41(7)51(72)31-49(70)36(2)21-23-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,23,35-53,58-59,66-73,80,82H,12-14,17-18,22,24-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)

InChI Key

WFKYQJAZFRLVJR-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Macrolide
1,3-dicarbonyl compound
Oxane
Monosaccharide
Secondary alcohol
Lactone
Hemiacetal
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
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	1.66	ALOGPS
logS	-4.8	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162815734

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for 3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid (NP0169760)

MOL for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

3D MOL for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

3D SDF for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

3D-SDF for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

PDB for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

3D PDB for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

SMILES for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

INCHI for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

Structure for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)

3D Structure for NP0169760 (3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-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-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid)