NP-MRD: Showing NP-Card for 2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0217621)

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Record Information

Version

2.0

Created at

2022-09-05 18:01:57 UTC

Updated at

2022-09-05 18:01:57 UTC

NP-MRD ID

NP0217621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

Description

N-[5-(butan-2-yl)-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. N-[5-(butan-2-yl)-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516432D          

 53 54  0  0  0  0            999 V2000
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    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
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   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
    5.0013    5.3625    0.0000 O   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
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    3.3000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   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
    5.7158    1.6500    0.0000 O   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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   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
    2.8579    9.9000    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
    3.2902    9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    9.4377    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
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 N   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
    6.7658    9.4162    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  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   -3.5908    6.8866    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    5.6261   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    4.5309    0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9202    4.2412    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    3.3050   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3389    3.6486   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1824    2.3151   -2.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    2.8386   -0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6753    2.2825    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    2.3758   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.2080   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.0014   -3.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.0190   -1.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9709    0.0349   -0.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    1.1080   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    2.1670   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    1.1377    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    2.3108   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    2.3788    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675    1.2934    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    0.1678    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032   -0.9467    1.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680   -1.0412    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   -0.2510    2.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.0540    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -1.0742    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.2486   -1.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0526   -6.8963    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4052   -3.0839    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6749    0.4482    0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5930    0.3928    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -0.0643    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -0.1112    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3169    1.9216    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8359    1.1126    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  0
M  END


  Mrv1533004151516432D          

 53 54  0  0  0  0            999 V2000
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    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    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
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   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
    5.0013    5.3625    0.0000 O   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
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    3.3000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   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
    5.7158    1.6500    0.0000 O   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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   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
    2.8579    9.9000    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
    3.2902    9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    9.4377    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
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 N   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
    6.7658    9.4162    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  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0217621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC(=O)C(CC(C)C)OC(=O)C(C)(C)C(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)

> <INCHI_KEY>
HJNZTHHOZWMVPB-UHFFFAOYSA-N

> <FORMULA>
C37H53N3O13

> <MOLECULAR_WEIGHT>
747.839

> <EXACT_MASS>
747.357838779

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06079628586531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-(butan-2-yl)-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-formamido-2-hydroxybenzamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
5.866436817666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.208110912247015

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510224636908997

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657158559610871

> <JCHEM_POLAR_SURFACE_AREA>
229.79999999999993

> <JCHEM_REFRACTIVITY>
188.6900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-formamido-2-hydroxy-N-[2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.763  10.304   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.142  17.617   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.195  17.617   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      10.669  16.940   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.629  17.577   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   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   18   27                                                  
CONECT   27   26                                                            
CONECT   28   14   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52                                                       
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Value	Source
N-[5-(Butan-2-yl)-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₇H₅₃N₃O₁₃

Average Mass

747.8390 Da

Monoisotopic Mass

747.35784 Da

IUPAC Name

N-[5-(butan-2-yl)-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-formamido-2-hydroxybenzamide

Traditional Name

3-formamido-2-hydroxy-N-[2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]benzamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC(=O)C(CC(C)C)OC(=O)C(C)(C)C(=O)C(CC(C)C)NC1=O

InChI Identifier

InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)

InChI Key

HJNZTHHOZWMVPB-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclopentane sesquiterpenoid
Sesquiterpenoid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.43	ALOGPS
logP	5.87	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.69 m³·mol⁻¹	ChemAxon
Polarizability	75.06 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

11765575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0217621)

MOL for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

PDB for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

SMILES for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

INCHI for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

Structure for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0217621 (2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)