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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate (NP0176661)

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Record Information

Version

2.0

Created at

2022-09-03 14:21:38 UTC

Updated at

2022-09-03 14:21:38 UTC

NP-MRD ID

NP0176661

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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate

Description

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-10,12,14(26),16,18,22-hexaen-6-yl 2-(N,2-dimethylpropanamido)propanoate 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. 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-10,12,14(26),16,18,22-hexaen-6-yl 2-(N,2-dimethylpropanamido)propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521002D          

 50 53  0  0  0  0            999 V2000
   -0.2190   -4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -3.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.8298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    2.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.4950    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
  3 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
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -2.9634    5.1711    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    4.7936    1.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    3.7265    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    2.8818    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.7863   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    1.5369   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.3694   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    3.4432    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    4.5641    0.3032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.3569   -1.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    3.6262   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.2441   -1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2054   -0.0586   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.0718    0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1687   -0.0727    0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    0.8739    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    1.8197    1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    0.8654    1.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9557    0.8051    2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -0.2794    0.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -1.6296    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   -0.1357   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -1.2138   -1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    1.1294   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    1.8494   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    2.0225   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -1.3599    1.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1775   -1.8632    2.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -2.3109    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.5292    1.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4311   -1.5735    3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -3.2948    1.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7844   -2.4575    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -3.3269    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6178   -3.8236    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8330   -4.5608   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -3.9912    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -2.6186   -0.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2525   -3.5534   -1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -3.3792   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059   -1.8109   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324   -0.8859   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185    0.2231   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    1.0431   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7724    1.7780    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    0.8603    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5036   -0.1413    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6542    2.6748   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    1.5906    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    0.0046    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 42  1  0
 42 45  1  0
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M  END


  Mrv1533004171521002D          

 50 53  0  0  0  0            999 V2000
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   -1.6591    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.4950    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
  3 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
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)

> <INCHI_KEY>
RJIVUFYDGYNSNE-UHFFFAOYSA-N

> <FORMULA>
C36H50ClN3O10

> <MOLECULAR_WEIGHT>
720.26

> <EXACT_MASS>
719.3184725

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.63586702573396

> <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 2-(N,2-dimethylpropanamido)propanoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
4.269788034666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030313016863

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.392376940778243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3021647306896384

> <JCHEM_POLAR_SURFACE_AREA>
156.46999999999997

> <JCHEM_REFRACTIVITY>
185.35480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-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 2-(N,2-dimethylpropanamido)propanoate

> <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      -0.409  -7.797   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.217  -6.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.688  -5.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.219  -5.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.124  -4.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.656  -4.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.561  -2.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.093  -3.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.935  -1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.840  -0.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.372  -0.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.277   0.763   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.808   0.602   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.714   1.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.650   2.170   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -8.556   3.416   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -6.119   2.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.214   1.085   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -5.493   3.738   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.425   4.964   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.826   3.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.097   2.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.795   5.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.388   4.504   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.055   5.274   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.279   4.504   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.279   2.964   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.613   5.274   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.613   6.814   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.946   4.504   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.946   2.964   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.280   5.274   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.280   6.814   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.614   4.504   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.947   5.274   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.614   2.964   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.549   2.973   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.437   4.038   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.012   3.067   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.699   1.689   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.245   0.161   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.770  -0.058   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.340  -1.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.967  -2.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.061  -3.738   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.844  -4.984   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       1.470  -3.577   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.097  -2.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.628  -2.009   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.191  -0.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   10                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   24   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   37   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44    3   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
11-Chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(N,2-dimethylpropanamido)propanoic acid	Generator

Chemical Formula

C₃₆H₅₀ClN₃O₁₀

Average Mass

720.2600 Da

Monoisotopic Mass

719.31847 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 2-(N,2-dimethylpropanamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

InChI Identifier

InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)

InChI Key

RJIVUFYDGYNSNE-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
Alpha-amino acid ester
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
1,3-oxazinane
Oxazinane
Benzenoid
Aryl halide
Aryl chloride
Tertiary carboxylic acid amide
Carbamic acid ester
Lactam
Carboxamide group
Carboxylic acid ester
Carbonic acid derivative
Alkanolamine
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organic oxygen compound
Organohalogen compound
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	2.96	ALOGPS
logP	4.27	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	185.35 m³·mol⁻¹	ChemAxon
Polarizability	74.64 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	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

295608

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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate (NP0176661)

MOL for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D MOL for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D SDF for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D-SDF for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

PDB for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D PDB for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

SMILES for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

INCHI for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

Structure for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D Structure for NP0176661 (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-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)