NP-MRD: Showing NP-Card for 14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid (NP0280838)

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Record Information

Version

2.0

Created at

2022-09-09 06:50:47 UTC

Updated at

2022-09-09 06:50:47 UTC

NP-MRD ID

NP0280838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid

Description

14-{2-[(2-{[2-(N,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 14-{2-[(2-{[2-(N,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171501062D          

 60 62  0  0  0  0            999 V2000
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  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
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 33 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 42 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   10.5936    0.8235    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0441    1.0482    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0147    0.1021    1.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4197    0.5496    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038    0.2223   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1562    0.0623   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277   -1.2426   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -1.2838   -2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3516   -0.2956   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385   -0.4891   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    0.5037   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.4376    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.9089    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -1.8180    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.3259   -0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -2.7491    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.5335   -0.7627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4119   -0.9123   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -0.1554   -2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.5071   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.4063   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -0.5683    1.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.4993    1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1966    0.9329    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -0.4126    2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -0.4343    3.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -0.2834    2.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -0.1660    3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -0.3255    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    0.0090    2.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.7374    0.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -1.2957    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298   -0.7251    0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2536   -1.8986    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -2.9267    0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823   -1.9696    0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945   -2.0886   -0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5615   -3.2933   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5446   -1.0107   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410   -0.2698   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8186   -0.5125   -0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8529   -0.3478   -0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4705   -0.4201    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3326   -0.5517    1.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5177   -0.3305    2.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5562    1.0670   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4206    2.0381   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5084    2.3210   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4030    2.7612   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2188    3.3166   -2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1349    2.6133   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2605    2.1958    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    2.2907   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176    0.9636    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996    0.6437    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    1.5898   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065    2.9078   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7659    3.2316   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440    4.5366   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3510   -0.2724    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958    1.3050    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9628    1.2035    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3349    2.1074    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924    1.0490    3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183   -0.9200    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7816    1.3317    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2228    0.9664    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0338   -0.3560    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -0.5713   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7201    1.2193   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4284    0.9220   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445    0.2149   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657   -2.0691   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014   -1.4864   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -2.3429   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0460   -1.1702   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254    0.7640   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -0.4352   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -1.5437   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -0.4744   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    1.5258   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    0.3433   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    1.2184   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    0.6783    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -3.3592   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -3.0002    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -2.9502   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.5222   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.5766   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -1.9776   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0280838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)C(C)NC1=O)C(O)=O)=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C43H62N6O11/c1-7-25(2)14-12-10-8-9-11-13-15-36(53)48(5)33(24-50)41(57)45-26(3)39(55)44-23-37(54)49(6)38-29-17-19-35(52)31(22-29)30-20-28(16-18-34(30)51)21-32(43(59)60)47-40(56)27(4)46-42(38)58/h16-20,22,25-27,32-33,38,50-52H,7-15,21,23-24H2,1-6H3,(H,44,55)(H,45,57)(H,46,58)(H,47,56)(H,59,60)

> <INCHI_KEY>
YGPDJLNYORNORK-UHFFFAOYSA-N

> <FORMULA>
C43H62N6O11

> <MOLECULAR_WEIGHT>
839.0

> <EXACT_MASS>
838.44765684

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.59046355563437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2-{2-[2-(N,10-dimethyldodecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.4687315853333347

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.677063920800661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
221.37880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-{2-[2-(N,10-dimethyldodecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.345  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.012  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      48.012  -1.540   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      49.346  -3.850   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.680  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.680  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.013  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      52.013  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      52.013  -5.390   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      53.347  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.681  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      56.015  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      56.015  -1.540   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      57.348  -3.850   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      58.682  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      60.016  -3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      60.016  -5.390   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      61.349  -3.080   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      61.349  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      64.017  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      64.017  -1.540   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      65.350  -3.850   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      66.684  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.684  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      68.018  -3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      69.351  -3.080   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      68.018  -5.390   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      69.351  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      69.351  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      68.018  -8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      68.018 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      66.684 -10.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      65.350 -10.010   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      64.017 -10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      65.350  -8.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      66.684  -7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      64.017  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.017  -6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      62.683  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      61.349  -6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.349  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      62.683  -8.470   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      62.683 -10.010   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      70.685  -5.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      70.685  -3.850   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      72.019  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   53                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   58                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49   44                                                       
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   33   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   57                                                  
CONECT   57   56                                                            
CONECT   58   42   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
14-{2-[(2-{[2-(N,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1,]icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylate	Generator
14-{2-[(2-{[2-(N,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylate	Generator

Chemical Formula

C₄₃H₆₂N₆O₁₁

Average Mass

839.0000 Da

Monoisotopic Mass

838.44766 Da

IUPAC Name

14-(2-{2-[2-(N,10-dimethyldodecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)C(C)NC1=O)C(O)=O)=CC=C2O

InChI Identifier

InChI=1S/C43H62N6O11/c1-7-25(2)14-12-10-8-9-11-13-15-36(53)48(5)33(24-50)41(57)45-26(3)39(55)44-23-37(54)49(6)38-29-17-19-35(52)31(22-29)30-20-28(16-18-34(30)51)21-32(43(59)60)47-40(56)27(4)46-42(38)58/h16-20,22,25-27,32-33,38,50-52H,7-15,21,23-24H2,1-6H3,(H,44,55)(H,45,57)(H,46,58)(H,47,56)(H,59,60)

InChI Key

YGPDJLNYORNORK-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	2.47	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.01 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	221.38 m³·mol⁻¹	ChemAxon
Polarizability	89.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73092562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid (NP0280838)

MOL for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D MOL for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D SDF for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D-SDF for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

PDB for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D PDB for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

SMILES for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

INCHI for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

Structure for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D Structure for NP0280838 (14-{2-[(2-{[2-(n,10-dimethyldodecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)