NP-MRD: Showing NP-Card for 8-Fluoroerythromycin A (NP0062181)

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Record Information

Version

2.0

Created at

2022-04-28 06:50:28 UTC

Updated at

2022-04-28 06:50:28 UTC

NP-MRD ID

NP0062181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Fluoroerythromycin A

Description

(3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 8-Fluoroerythromycin A is found in Streptomyces erythraeis ATCC 31772. Based on a literature review very few articles have been published on (3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208502D          

 52 54  0  0  1  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    3.3288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271    3.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
 16 20  1  1  0  0  0
 14 21  1  1  0  0  0
 14 22  1  6  0  0  0
 13 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 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
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  1  0  0  0
 10 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  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
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  1  0  0  0
 44 45  1  0  0  0  0
 38 46  1  6  0  0  0
  9 47  1  6  0  0  0
  5 48  1  1  0  0  0
 48 49  1  0  0  0  0
  4 50  1  6  0  0  0
  4 51  1  1  0  0  0
  1 52  1  1  0  0  0
M  END

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
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   -5.2868   -5.2336   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -2.9195   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8987   -1.9329   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3605    1.6088   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    2.6796   -4.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    0.9298   -4.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    3.4375   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    4.9342   -3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    5.8134   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    5.7165   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    3.0072   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    4.3707    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.9856   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    4.4310   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    2.8667   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    6.4142    0.1311 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 35  1  0
 35 36  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  6
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  6
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  1
 50  3  1  0
 21 11  1  0
 35 26  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  1
  7 59  1  6
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  1
 11 64  1  1
 12 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 16 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  6
 18 74  1  0
 19 75  1  1
 20 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  6
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  6
 26 84  1  1
 28 85  1  1
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  6
 35 98  1  6
 36 99  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 34 97  1  0
 38100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 42106  1  0
 42107  1  0
 42108  1  0
 46109  1  6
 47110  1  0
 47111  1  0
 47112  1  0
 48113  1  1
 49114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 52118  1  0
M  END


  Mrv1652304282208502D          

 52 54  0  0  1  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    3.3288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271    3.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
 16 20  1  1  0  0  0
 14 21  1  1  0  0  0
 14 22  1  6  0  0  0
 13 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 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
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  1  0  0  0
 10 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  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
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  1  0  0  0
 44 45  1  0  0  0  0
 38 46  1  6  0  0  0
  9 47  1  6  0  0  0
  5 48  1  1  0  0  0
 48 49  1  0  0  0  0
  4 50  1  6  0  0  0
  4 51  1  1  0  0  0
  1 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23-,24-,25-,26-,27+,29-,30+,31-,33-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
XOEUHCONYHZURQ-QURISFRSSA-N

> <FORMULA>
C37H66FNO13

> <MOLECULAR_WEIGHT>
751.927

> <EXACT_MASS>
751.451819352

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.14018169701025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.4334003023333306

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.63499941722911

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.819632066404134

> <JCHEM_PKA_STRONGEST_BASIC>
8.380854607561897

> <JCHEM_POLAR_SURFACE_AREA>
193.90999999999997

> <JCHEM_REFRACTIVITY>
185.93240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2R,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   19  F   UNK     0      11.798   6.214   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0      12.521   7.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.464   3.904   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.187   5.156   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.488   1.306   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.765   2.666   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.211   0.054   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.909   0.294   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.211   6.214   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.488   7.466   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
CONECT    1    2   17   52                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50   51                                             
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   47                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15   21   22                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   20                                             
CONECT   17   16    1   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44   46                                             
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38   45                                                       
CONECT   45   44                                                            
CONECT   46   38                                                            
CONECT   47    9                                                            
CONECT   48    5   49                                                       
CONECT   49   48                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    1                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₆FNO₁₃

Average Mass

751.9270 Da

Monoisotopic Mass

751.45182 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23-,24-,25-,26-,27+,29-,30+,31-,33-,34+,35-,36-,37-/m1/s1

InChI Key

XOEUHCONYHZURQ-QURISFRSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 erythraeis ATCC 31772	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Alpha-haloketone
Tertiary alcohol
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl fluoride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	2.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	185.93 m³·mol⁻¹	ChemAxon
Polarizability	79.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163044020

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-Fluoroerythromycin A (NP0062181)

MOL for NP0062181 (8-Fluoroerythromycin A)

3D MOL for NP0062181 (8-Fluoroerythromycin A)

3D SDF for NP0062181 (8-Fluoroerythromycin A)

3D-SDF for NP0062181 (8-Fluoroerythromycin A)

PDB for NP0062181 (8-Fluoroerythromycin A)

3D PDB for NP0062181 (8-Fluoroerythromycin A)

SMILES for NP0062181 (8-Fluoroerythromycin A)

INCHI for NP0062181 (8-Fluoroerythromycin A)

Structure for NP0062181 (8-Fluoroerythromycin A)

3D Structure for NP0062181 (8-Fluoroerythromycin A)