NP-MRD: Showing NP-Card for 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone (NP0242279)

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Record Information

Version

1.0

Created at

2022-09-07 02:34:09 UTC

Updated at

2022-09-07 02:34:09 UTC

NP-MRD ID

NP0242279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

Description

1,14-Dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]Octacos-18-ene-2,3,10,16-tetrone belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]Octacos-18-ene-2,3,10,16-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204342D          

 55 58  0  0  0  0            999 V2000
   12.8973    4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861    4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4684    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572    4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    5.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909    3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    4.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    4.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    3.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    5.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9954    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332    5.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621    5.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734    6.1699    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
  4  5  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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  1  0  0  0  0
 27 30  1  0  0  0  0
 30 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
 34 36  2  0  0  0  0
 36 37  1  4  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
 42 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
    9.2316   -2.0377    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7208    3.2018    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2080   -3.1047    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -2.0366    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.5988    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -3.4583    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6980    3.4826    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5401   -0.4786   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0688    2.0106   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599    1.6146   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    1.2338   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    1.0724   -2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  5  6  1  0
  6  7  2  0
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 19 20  2  0
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 23 24  1  6
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 27 28  1  0
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 54  3  1  0
 44  9  1  0
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 50 23  1  0
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 53119  1  0
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  6 63  1  0
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 46107  1  1
 49111  1  0
 49112  1  0
 50113  1  6
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 48108  1  0
 48109  1  0
 48110  1  0
 27 79  1  6
 30 83  1  0
 30 84  1  0
 31 85  1  6
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 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
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 36 94  1  0
 37 95  1  6
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 38 97  1  0
 38 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  1
 43102  1  0
 44103  1  1
 45104  1  0
 45105  1  0
 45106  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
M  END


  Mrv1652309072204342D          

 55 58  0  0  0  0            999 V2000
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   12.1861    4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4684    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572    4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    5.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909    3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    4.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    4.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    3.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    5.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332    5.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621    5.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734    6.1699    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
  4  5  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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  1  0  0  0  0
 27 30  1  0  0  0  0
 30 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
 34 36  2  0  0  0  0
 36 37  1  4  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
 42 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(CCC1O)C=C(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)CC(C)=CC(C)C(=O)CC(O)C1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H67NO12/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)43-15-11-10-12-30(43)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-31(44)34(21-29)51-7/h17,19,24-25,27-31,33-38,44,46,50H,10-16,18,20-22H2,1-9H3

> <INCHI_KEY>
UBQBKOBGHRTZRG-UHFFFAOYSA-N

> <FORMULA>
C42H67NO12

> <MOLECULAR_WEIGHT>
777.993

> <EXACT_MASS>
777.466326601

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.60527471936885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_LOGP>
5.0089708496666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.063837641020982

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955599808202622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937081355236784

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999999

> <JCHEM_REFRACTIVITY>
206.37419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      24.075   9.218   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.747   8.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.408   9.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.080   8.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.740   9.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.413   8.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.073   9.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.061  10.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.745   8.376   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.795   6.691   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.809   5.533   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.343   5.672   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.021   4.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.476   2.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.429   1.609   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.928   1.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.473   3.421   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.519   4.551   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.014   3.794   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.958   2.255   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.691   4.582   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.712   6.122   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.346   3.831   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   3.043   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.024   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.679   3.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.357   4.657   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.012   3.906   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.991   2.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.378   6.197   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.055   6.986   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.711   6.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.077   8.526   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.421   9.277   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.443  10.817   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.744   8.488   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.089   9.239   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.110  10.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.411   8.451   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.390   6.911   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.756   9.202   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.078   8.413   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.057   6.873   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.423   9.165   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.444  10.704   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.658   2.329   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.313   1.578   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.292   0.038   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.980   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.325   2.291   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.648   1.503   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.729  10.717   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.056  11.497   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.396  10.737   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.724  11.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   50                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
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   44                                                  
CONECT   43   42                                                            
CONECT   44   42    9   45                                                  
CONECT   45   44                                                            
CONECT   46   26   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   23   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₇NO₁₂

Average Mass

777.9930 Da

Monoisotopic Mass

777.46633 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(CCC1O)C=C(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)CC(C)=CC(C)C(=O)CC(O)C1C)OC

InChI Identifier

InChI=1S/C42H67NO12/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)43-15-11-10-12-30(43)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-31(44)34(21-29)51-7/h17,19,24-25,27-31,33-38,44,46,50H,10-16,18,20-22H2,1-9H3

InChI Key

UBQBKOBGHRTZRG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Cyclic ketone
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

57097878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone (NP0242279)

MOL for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D MOL for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D SDF for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D-SDF for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

PDB for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D PDB for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

SMILES for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

INCHI for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

Structure for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D Structure for NP0242279 (1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)