NP-MRD: Showing NP-Card for APD II (NP0062166)

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Record Information

Version

2.0

Created at

2022-04-28 06:49:43 UTC

Updated at

2022-04-28 06:49:43 UTC

NP-MRD ID

NP0062166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

APD II

Description

3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. APD II is found in Bacillus subtillis C-756. Based on a literature review very few articles have been published on 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208492D          

 72 72  0  0  1  0            999 V2000
    1.4760    5.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    7.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    6.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8108    5.8474    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
    4.2956    5.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 N   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
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088    5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    4.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    5.7284    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    7.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    8.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    8.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 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  2  0  0  0  0
 31 33  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 25 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 21 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 17 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 13 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  8 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
  4 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END

     RDKit          3D

163163  0  0  0  0  0  0  0  0999 V2000
    9.3549   -0.2927    3.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064    0.6933    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.6878    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938    1.2281    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    0.4324   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0226    0.9650   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    1.1380   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -0.1899   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.0771   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    0.7645   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    1.1140   -2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.0093   -2.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9726    0.6608   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0002    3.3180   -1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6634    3.7075   -2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    4.9759   -2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    6.1500   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    7.1835   -2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    6.0607   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    2.9819   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.6002   -2.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    3.0272   -0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    4.0912   -0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7667    5.4612   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    6.5624    0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8019    6.4825    1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    7.8832   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293    4.0133   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3227    1.5976    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375    2.3065    2.7991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3155    2.0858    3.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    3.7283    2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    1.0575   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1201   -1.4343   -0.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5700   -1.7503   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0752   -2.9520    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4709   -0.5921   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -2.6240   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960   -3.3456   -1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -2.9795    0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -2.8985    1.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6466   -5.2377    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -5.5383    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -6.2912    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -2.9582    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6635   -3.7837    0.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155   -4.7928    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -5.8881    1.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7877   -6.9090    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -5.3796    3.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.8258   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.8332   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -2.8136   -1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -2.9054   -0.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1594   -3.4725   -1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -4.8608   -2.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3760   -5.0430   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -5.3267   -3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -1.6280   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -1.4565    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.7686   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384   -0.7741    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308    0.1428    4.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5875   -1.1084    3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256    1.3100    2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874    0.2269    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    2.5093    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    2.2003    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5605    0.7666    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3882    2.1917    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3440   -0.6195   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208492D          

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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 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  2  0  0  0  0
 31 33  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 25 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 21 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 17 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 13 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  8 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
  4 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1

> <INCHI_KEY>
AFWTZXXDGQBIKW-JIXKVBNCSA-N

> <FORMULA>
C52H91N7O13

> <MOLECULAR_WEIGHT>
1022.336

> <EXACT_MASS>
1021.667486018

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.81330634109595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
5.954445755666664

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.39046674644718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.754502027745514

> <JCHEM_POLAR_SURFACE_AREA>
304.6

> <JCHEM_REFRACTIVITY>
267.5025000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-12-isopropyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0       2.755  10.915   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.231  12.380   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.326  13.626   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.771  12.380   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.247  10.915   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.018  10.751   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.002   7.700   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.016  10.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.333   9.952   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.300   8.412   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.683  10.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.191   4.545   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.676  13.626   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.050  15.033   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.518  15.194   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.955  16.278   0.000  0.00  0.00           C+0
CONECT    1    2   33                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   69                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   64                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    1   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   25   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   21   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   17   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   13   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64    8   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69    4   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

View in JSmol

Synonyms

Value	Source
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoate	Generator

Chemical Formula

C₅₂H₉₁N₇O₁₃

Average Mass

1022.3360 Da

Monoisotopic Mass

1021.66749 Da

IUPAC Name

3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid

Traditional Name

3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-12-isopropyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1

InChI Identifier

InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1

InChI Key

AFWTZXXDGQBIKW-JIXKVBNCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacillus subtillis C-756	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.92	ALOGPS
logP	5.95	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	304.6 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	267.5 m³·mol⁻¹	ChemAxon
Polarizability	114.81 Å³	ChemAxon
Number of Rings	1	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

8971411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10796104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for APD II (NP0062166)

MOL for NP0062166 (APD II)

3D MOL for NP0062166 (APD II)

3D SDF for NP0062166 (APD II)

3D-SDF for NP0062166 (APD II)

PDB for NP0062166 (APD II)

3D PDB for NP0062166 (APD II)

SMILES for NP0062166 (APD II)

INCHI for NP0062166 (APD II)

Structure for NP0062166 (APD II)

3D Structure for NP0062166 (APD II)