NP-MRD: Showing NP-Card for n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid (NP0188460)

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Record Information

Version

2.0

Created at

2022-09-04 04:47:51 UTC

Updated at

2022-09-04 04:47:51 UTC

NP-MRD ID

NP0188460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid

Description

N-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on N-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206472D          

 51 51  0  0  0  0            999 V2000
  -10.0473   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4056   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5340   -0.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357   -1.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9941   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7410   -0.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5110   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1526   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6393   -1.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.1638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9399   -3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -3.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.7629    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4230    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.0592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  CHG  4  46   1  48  -1  49   1  51  -1
M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   13.3391   -3.0633    4.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   -1.8693    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2859   -0.8800    3.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155   -1.7365    2.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4095   -0.5713    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389   -0.5060    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -0.4809    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397   -0.3415    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -1.4622    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -1.5743   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.5144   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.8590   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    0.9295   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    0.4615   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.4614    0.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8183    0.0255   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.9342   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    1.8042   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.9227   -3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    2.6832   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    3.7870   -3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    4.7483   -4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    5.9007   -4.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    4.6371   -3.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    3.5518   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.5582   -2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    1.3615   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.3154   -1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    1.3540   -1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    0.2681   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -0.8083   -1.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4011   -2.0680   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075   -1.8380   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3555   -3.1618   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194   -3.2236    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1591   -2.5747    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385   -1.0966    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -0.6912    2.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392    0.7670    3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1643    1.6199    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6398    1.4619    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0291    0.1289    1.7272 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0816   -0.1105    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4564   -1.5008    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8242    0.9758    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -0.2543   -2.8850 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9489   -0.2004   -4.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    0.2298   -2.7423 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3416   -0.6450    1.0282 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6829   -1.6802    0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -0.5493    1.9963 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.0456   -2.7188    5.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3024   -3.5933    4.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5234   -3.7658    4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -0.4816    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2420   -0.7153    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    0.3908    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -1.4747    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1778    0.3097    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.4091    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9086   -1.4388    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    0.6715    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -0.4283    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -2.4140    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814   -1.5344   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063   -1.8402   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -2.5339   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.8417   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -0.4545   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    1.3716   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177    1.5115   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    0.4261    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    2.0327    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    1.0186   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.6228   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.3857    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.2781    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.9415   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    3.8442   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    5.7510   -5.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    6.8443   -4.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    5.9742   -4.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    5.4336   -3.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    3.4490   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.1845    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    0.5333   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -1.0495   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -2.5665   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -2.7592   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467   -1.4805   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890   -1.1421    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -3.6486    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -3.8212   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4256   -2.8920   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989   -4.3390    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864   -3.0865    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2579   -2.8451    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9862   -0.7370    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -0.5865    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6900   -1.0738    3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1161   -1.2990    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399    1.0387    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0059    1.0004    4.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408    1.4092    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9170    2.7101    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0806    1.8022    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9968    2.1894    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9609   -1.9352    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1623   -1.4929   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5611   -2.1157    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8068    0.9708    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 45  1  0
 43 42  2  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
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 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
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 27 26  1  0
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 22 23  1  0
 22 21  1  0
 21 20  2  0
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 18 17  1  0
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 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
 15 49  1  0
 49 51  1  0
 49 50  2  0
 31 46  1  0
 46 48  1  0
 46 47  2  0
 20 26  1  0
 44108  1  0
 44109  1  0
 44110  1  0
 45111  1  0
 41106  1  0
 41107  1  0
 40104  1  0
 40105  1  0
 39102  1  0
 39103  1  0
 38100  1  0
 38101  1  0
 37 98  1  0
 37 99  1  0
 36 96  1  0
 36 97  1  0
 35 94  1  0
 35 95  1  0
 34 92  1  0
 34 93  1  0
 33 90  1  0
 33 91  1  0
 32 88  1  0
 32 89  1  0
 31 87  1  6
 30 85  1  0
 30 86  1  0
 25 84  1  0
 24 83  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 21 79  1  0
 16 77  1  0
 16 78  1  0
 15 76  1  1
 14 74  1  0
 14 75  1  0
 13 72  1  0
 13 73  1  0
 12 70  1  0
 12 71  1  0
 11 68  1  0
 11 69  1  0
 10 66  1  0
 10 67  1  0
  9 64  1  0
  9 65  1  0
  8 62  1  0
  8 63  1  0
  7 60  1  0
  7 61  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  0
  5 57  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
M  CHG  4  46   1  48  -1  49   1  51  -1
M  END


  Mrv1652309042206472D          

 51 51  0  0  0  0            999 V2000
  -10.0473   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4056   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5340   -0.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357   -1.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9941   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7410   -0.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5110   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1526   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6393   -1.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.1638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9399   -3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -3.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.7629    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4230    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.0592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  CHG  4  46   1  48  -1  49   1  51  -1
M  END
> <DATABASE_ID>
NP0188460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NCCCCCCCCCCC(COC(=O)C1=CC=C(C)C=C1C(=O)OCC(CCCCCCCCCCN=C(C)O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60N4O10/c1-29-22-23-34(36(44)50-27-32(40(46)47)20-16-12-8-4-6-10-14-18-24-38-30(2)42)35(26-29)37(45)51-28-33(41(48)49)21-17-13-9-5-7-11-15-19-25-39-31(3)43/h22-23,26,32-33H,4-21,24-25,27-28H2,1-3H3,(H,38,42)(H,39,43)

> <INCHI_KEY>
BMUCPSUAIRUHMV-UHFFFAOYSA-N

> <FORMULA>
C37H60N4O10

> <MOLECULAR_WEIGHT>
720.905

> <EXACT_MASS>
720.430944148

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
83.95834884272838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid

> <JCHEM_LOGP>
8.113554890170201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.455763596730236

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861805373018863

> <JCHEM_PKA_STRONGEST_BASIC>
7.45900984647607

> <JCHEM_POLAR_SURFACE_AREA>
204.06

> <JCHEM_REFRACTIVITY>
192.9836

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.755  -3.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.557  -2.587   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -17.797  -1.065   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0     -16.120  -3.140   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -14.922  -2.172   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.485  -2.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.287  -1.757   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.850  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.653  -1.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.215  -1.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.018  -0.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.580  -1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.383  -0.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.946  -1.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.748  -0.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.311  -0.650   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.887   0.318   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.324  -0.236   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.564  -1.757   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.522   0.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.282   2.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.480   3.222   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.917   2.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.115   3.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.157   1.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.959   0.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.199  -1.342   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.636  -1.895   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.241  -3.831   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.678  -4.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.875  -3.416   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.313  -3.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.510  -3.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.948  -3.555   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.145  -2.587   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.582  -3.140   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.780  -2.172   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.217  -2.725   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.415  -1.757   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.852  -2.310   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      20.050  -1.342   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      21.487  -1.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.685  -0.927   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.727  -3.416   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       5.917  -5.906   0.000  0.00  0.00           N+1
HETATM   47  O   UNK     0       7.355  -6.459   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.720  -6.874   0.000  0.00  0.00           O-1
HETATM   49  N   UNK     0      -1.987   1.424   0.000  0.00  0.00           N+1
HETATM   50  O   UNK     0      -0.790   2.392   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.425   1.977   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    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                                                       
CONECT   15   14   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   31   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   15   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Value	Source
N-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidate	Generator

Chemical Formula

C₃₇H₆₀N₄O₁₀

Average Mass

720.9050 Da

Monoisotopic Mass

720.43094 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)=NCCCCCCCCCCC(COC(=O)C1=CC=C(C)C=C1C(=O)OCC(CCCCCCCCCCN=C(C)O)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C37H60N4O10/c1-29-22-23-34(36(44)50-27-32(40(46)47)20-16-12-8-4-6-10-14-18-24-38-30(2)42)35(26-29)37(45)51-28-33(41(48)49)21-17-13-9-5-7-11-15-19-25-39-31(3)43/h22-23,26,32-33H,4-21,24-25,27-28H2,1-3H3,(H,38,42)(H,39,43)

InChI Key

BMUCPSUAIRUHMV-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 benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Toluene
Dicarboxylic acid or derivatives
Acetamide
Carboxamide group
Carboxylic acid ester
C-nitro compound
Secondary carboxylic acid amide
Organic nitro compound
Organic oxoazanium
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163192639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid (NP0188460)

MOL for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

3D MOL for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

3D SDF for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

3D-SDF for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

PDB for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

3D PDB for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

SMILES for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

INCHI for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

Structure for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)

3D Structure for NP0188460 (n-(12-{2-[({12-[(1-hydroxyethylidene)amino]-2-nitrododecyl}oxy)carbonyl]-5-methylbenzoyloxy}-11-nitrododecyl)ethanimidic acid)