NP-MRD: Showing NP-Card for 2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid (NP0326645)

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Record Information

Version

2.0

Created at

2022-09-12 08:24:32 UTC

Updated at

2022-09-12 08:24:32 UTC

NP-MRD ID

NP0326645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid

Description

Antibiotic 6108C belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on Antibiotic 6108C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210242D          

 48 50  0  0  0  0            999 V2000
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 S   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
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 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
 27 29  1  0  0  0  0
 29 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  2  0  0  0  0
 33 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    1.8298   -3.6914    3.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -3.0730    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -1.6389    2.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1932   -0.9960    3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.6079    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -0.5621    4.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.2401    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    0.4873    2.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9025    1.2259    3.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.4758    1.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3820    2.6226    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.8211   -0.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1343   -0.5340   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5493   -2.9445    0.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4004   -3.9932   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -3.6794   -1.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2433   -4.5802   -1.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -5.9520   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.3246   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -2.2620   -1.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7898   -1.6880   -2.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    1.4227   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2522    2.0954   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.8044   -3.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4851    3.2515   -3.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    4.3017   -3.4207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    5.8141   -2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    6.1178   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4566    7.5764   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    5.4922   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    4.6338    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    5.8735   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    2.0056   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.0919   -2.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4050    1.7320   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    0.5619   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -0.6502   -0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.0752   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.7166    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.4725    0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511   -0.3059   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -1.7143    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.4641    1.2556 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3611   -1.0232    2.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2297   -1.3784    3.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -4.0413    4.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -4.5965    2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -3.0032    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.0756    4.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -3.6713    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.7686    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.1995    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    0.4787    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3087    1.9010    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    3.5411    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7351   -1.0804    4.6199 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 23  1  0
 23 24  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
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 31 32  1  0
 31 33  1  0
 33 35  1  0
 33 34  2  0
 25 36  1  0
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 46 47  1  0
 47 48  1  0
 47  3  1  0
 23 14  1  0
 46 43  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  6
  7 55  1  0
  7 56  1  0
  8 57  1  1
  9 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  6
 14 64  1  6
 16 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  6
 23 78  1  6
 24 79  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 25 80  1  6
 26 81  1  0
 26 82  1  0
 27 83  1  6
 28 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  1
 32 88  1  0
 32 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  6
 38 94  1  0
 38 95  1  0
 38 96  1  0
 41 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 46102  1  1
 47103  1  6
 48104  1  0
 48105  1  0
 48106  1  0
M  END


  Mrv1652309122210242D          

 48 50  0  0  0  0            999 V2000
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 S   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
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 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
 27 29  1  0  0  0  0
 29 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  2  0  0  0  0
 33 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(O)SCC(N)C(O)=O)CC(C)C(=O)\C=C\C2(C)OC2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H58N2O11S/c1-9-26-20(5)31-34(6,47-31)11-10-24(37)17(2)12-21(14-28(40)48-16-22(35)32(42)43)30(19(4)25(38)15-27(39)45-26)46-33-29(41)23(36(7)8)13-18(3)44-33/h10-11,17-23,25-26,28-31,33,38,40-41H,9,12-16,35H2,1-8H3,(H,42,43)/b11-10+

> <INCHI_KEY>
DKHKJOLYHPGNBU-ZHACJKMWSA-N

> <FORMULA>
C34H58N2O11S

> <MOLECULAR_WEIGHT>
702.9

> <EXACT_MASS>
702.37613187

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.92380241421677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({2-[(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid

> <JCHEM_LOGP>
-0.6897555959016848

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.797490912950778

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8491250352666153

> <JCHEM_PKA_STRONGEST_BASIC>
8.808054858306264

> <JCHEM_POLAR_SURFACE_AREA>
201.60999999999999

> <JCHEM_REFRACTIVITY>
180.602

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({2-[(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.960   8.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.166   2.449   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       6.668   5.390   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   25   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                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   43   47                                                  
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₈N₂O₁₁S

Average Mass

702.9000 Da

Monoisotopic Mass

702.37613 Da

IUPAC Name

2-amino-3-({2-[(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(O)SCC(N)C(O)=O)CC(C)C(=O)\C=C\C2(C)OC2C1C

InChI Identifier

InChI=1S/C34H58N2O11S/c1-9-26-20(5)31-34(6,47-31)11-10-24(37)17(2)12-21(14-28(40)48-16-22(35)32(42)43)30(19(4)25(38)15-27(39)45-26)46-33-29(41)23(36(7)8)13-18(3)44-33/h10-11,17-23,25-26,28-31,33,38,40-41H,9,12-16,35H2,1-8H3,(H,42,43)/b11-10+

InChI Key

DKHKJOLYHPGNBU-ZHACJKMWSA-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 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
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Alcohol
Organic oxide
Carbonyl group
Organosulfur compound
Amine
Organopnictogen compound
Aldehyde
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
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
logP	-0.69	ChemAxon
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	201.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.6 m³·mol⁻¹	ChemAxon
Polarizability	75.92 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

C00017609

Chemspider ID

4945429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid (NP0326645)

MOL for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

3D MOL for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

3D SDF for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

3D-SDF for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

PDB for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

3D PDB for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

SMILES for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

INCHI for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

Structure for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)

3D Structure for NP0326645 (2-amino-3-({2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl}sulfanyl)propanoic acid)