NP-MRD: Showing NP-Card for 3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (NP0258081)

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Record Information

Version

2.0

Created at

2022-09-07 23:23:15 UTC

Updated at

2022-09-07 23:23:16 UTC

NP-MRD ID

NP0258081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Description

6,12,18-Tris(butan-2-yl)-4,10,16-trimethyl-3,9,15-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 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. 3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is found in Torrubiella hemipterigena. 6,12,18-Tris(butan-2-yl)-4,10,16-trimethyl-3,9,15-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513392D          

 48 48  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
    3.5114   -6.1482   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -4.7390   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -4.1826   -0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3753   -4.3161   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -2.7453    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8616   -2.1814    0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -2.5544    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -2.3278    2.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -3.2706    0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4609   -3.6566    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8656    1.0153   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -1.2408   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425   -0.7916   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    0.8815   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    2.0798   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    3.0821   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.6041    1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9098    2.3268    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    0.8492    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    3.0370    2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.9710    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    5.0036    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    4.3857    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    5.3660    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.8095    0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9829    4.6406   -0.8587 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4892   -0.3210    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    1.9298    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6735   -0.2745   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -1.8924   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.3512   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7658   -2.8716    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -4.2654   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6341    0.8650    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9671    0.7960   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2832    1.9737    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3326    3.2559   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    6.4070    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    6.4506   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    6.1163   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    7.6755   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    7.1042   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.2470    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    1.2827    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.6014    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -1.2074    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6236    2.8252    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    2.1110   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    1.5527    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -1.1210   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -0.1326   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    0.5597   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
 36 34  1  0
 34 35  1  0
 34 33  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
 31 33  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 36 96  1  0
 36 97  1  0
 34 92  1  6
 35 93  1  0
 35 94  1  0
 35 95  1  0
 33 91  1  1
 41101  1  1
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 44108  1  0
 46109  1  0
 46110  1  0
 46111  1  0
  5 58  1  1
  9 59  1  6
 10 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 17 70  1  1
 25 80  1  1
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 18 71  1  6
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  4 57  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1533004161513392D          

 48 48  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    2.1434   -1.2375    0.0000 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)CC)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C36H63N3O9/c1-16-22(10)28-31(40)37(13)26(20(6)7)35(44)47-30(24(12)18-3)33(42)39(15)27(21(8)9)36(45)48-29(23(11)17-2)32(41)38(14)25(19(4)5)34(43)46-28/h19-30H,16-18H2,1-15H3

> <INCHI_KEY>
KMROBKXFMBWHHE-UHFFFAOYSA-N

> <FORMULA>
C36H63N3O9

> <MOLECULAR_WEIGHT>
681.912

> <EXACT_MASS>
681.456430621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
75.23850871339984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12,18-tris(butan-2-yl)-4,10,16-trimethyl-3,9,15-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.298073348000003

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.184317753268978

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.706674528793936

> <JCHEM_PKA_STRONGEST_BASIC>
-5.120742005057187

> <JCHEM_POLAR_SURFACE_AREA>
139.83

> <JCHEM_REFRACTIVITY>
180.40170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5   40                                                  
CONECT   40   39                                                            
CONECT   41   29   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   17   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₃N₃O₉

Average Mass

681.9120 Da

Monoisotopic Mass

681.45643 Da

IUPAC Name

6,12,18-tris(butan-2-yl)-4,10,16-trimethyl-3,9,15-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)CC)C(C)CC

InChI Identifier

InChI=1S/C36H63N3O9/c1-16-22(10)28-31(40)37(13)26(20(6)7)35(44)47-30(24(12)18-3)33(42)39(15)27(21(8)9)36(45)48-29(23(11)17-2)32(41)38(14)25(19(4)5)34(43)46-28/h19-30H,16-18H2,1-15H3

InChI Key

KMROBKXFMBWHHE-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

Species Name	Source	Reference
[Torrubiella] hemipterigena	LOTUS Database	35616633

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
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen 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	4.61	ALOGPS
logP	6.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	18.71	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.4 m³·mol⁻¹	ChemAxon
Polarizability	75.24 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

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

85356332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (NP0258081)

MOL for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D MOL for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D SDF for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D-SDF for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

PDB for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D PDB for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

SMILES for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

INCHI for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

Structure for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D Structure for NP0258081 (3,9,15-triisopropyl-4,10,16-trimethyl-6,12,18-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)