NP-MRD: Showing NP-Card for 11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate (NP0207618)

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Record Information

Version

2.0

Created at

2022-09-05 04:17:58 UTC

Updated at

2022-09-05 04:17:59 UTC

NP-MRD ID

NP0207618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate

Description

AC1MMH7G belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. AC1MMH7G is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515082D          

 43 46  0  0  0  0            999 V2000
    2.2863    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.0000    0.0000 Cl  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  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  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  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 26 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  1  0  0  0  0
  6 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 14 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    3.4248    5.4247   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    5.7547    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    4.8524    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    4.9775    2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    3.8969    0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    2.9932    1.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4063    1.5988    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.2518    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    1.9916    2.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    0.0441    1.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.2679    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.2292    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -2.0197    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -3.2282    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -3.6273   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9824   -3.2891   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8625   -0.7166   -1.0063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -4.2875    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -3.9991    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -5.2058    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.8513    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.6594    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -1.5395   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.9125   -1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7399   -2.2232   -0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -3.5314   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -0.8552   -1.9771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9313   -1.3460   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.4536   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.3437   -0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1473    1.4933   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    0.4380   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    0.3361   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.5823   -1.8545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    2.7031   -0.9949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1008    3.7679   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.8736   -0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5535    4.3377   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    3.2421    0.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4046    3.4206    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    6.2902   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    4.5257   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    5.1753   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    5.6921    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    6.8033    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    3.1620    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6188    1.6044   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    1.0611    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.6903    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.6581    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -1.6857    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -4.6105   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -4.4765   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -4.6066   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -5.3923   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -5.0221    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -5.0228    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -5.9605    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -5.6946    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -4.9422    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -2.7319    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.7243    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9276   -3.7244    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4165    0.9687    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -1.1336   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.8506   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.4538    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    4.6974   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    4.0315   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8507    3.4729    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    2.6050    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    4.3670    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
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 26 27  1  0
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 27 30  1  0
 30 31  1  6
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 33 34  1  0
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 43 82  1  0
 43 83  1  0
 43 84  1  0
 15 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
M  END


  Mrv1533004191515082D          

 43 46  0  0  0  0            999 V2000
    2.2863    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4776   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.0000    0.0000 Cl  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  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  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  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 26 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  1  0  0  0  0
  6 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 14 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC(=O)N(C)C2=CC(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)=CC(OC)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)

> <INCHI_KEY>
DGBBXVWXOHSLTG-UHFFFAOYSA-N

> <FORMULA>
C31H41ClN2O9

> <MOLECULAR_WEIGHT>
621.12

> <EXACT_MASS>
620.2500586

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.48006120059464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
4.039644687999998

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030349939689

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.392376974072162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5370436247355346

> <JCHEM_POLAR_SURFACE_AREA>
136.16

> <JCHEM_REFRACTIVITY>
158.5862

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.268   3.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.060   1.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.635   1.064   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.417   2.007   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.427  -0.462   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.644  -1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.120   0.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.660   0.060   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.565   1.306   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.136  -1.405   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.918  -2.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.558  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.558  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.891  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.891  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.225  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.225  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.891  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.558  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.224  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.224 -10.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.890 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.890  -8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.890 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.890  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.556  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.223  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.223  -8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.889  -9.240   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       3.556  -9.240   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.556  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.890  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.223  -3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.889  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.424  -0.993   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.559  -6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.225  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.225  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.559  -1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.559  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.891  -1.540   0.000  0.00  0.00           C+0
HETATM   43 Cl   UNK     0       8.891  -0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   35                                                       
CONECT   35   34    6   33   36                                             
CONECT   36   35                                                            
CONECT   37   16                                                            
CONECT   38   14   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   12   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₁ClN₂O₉

Average Mass

621.1200 Da

Monoisotopic Mass

620.25006 Da

IUPAC Name

11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

Traditional Name

11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC(=O)N(C)C2=CC(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)=CC(OC)=C2Cl

InChI Identifier

InChI=1S/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)

InChI Key

DGBBXVWXOHSLTG-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Anisole
Phenol ether
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Oxazinane
Benzenoid
Carbamic acid ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alkanolamine
Dialkyl ether
Oxirane
Ether
Azacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organochloride
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	2.68	ALOGPS
logP	4.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.59 m³·mol⁻¹	ChemAxon
Polarizability	63.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

3260966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate (NP0207618)

MOL for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

3D MOL for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

3D SDF for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

3D-SDF for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

PDB for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

3D PDB for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

SMILES for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

INCHI for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

Structure for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)

3D Structure for NP0207618 (11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl propanoate)