NP-MRD: Showing NP-Card for (1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone (NP0153593)

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Record Information

Version

2.0

Created at

2022-09-02 10:16:46 UTC

Updated at

2022-09-02 10:16:46 UTC

NP-MRD ID

NP0153593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone

Description

Antascomicin C 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. Based on a literature review very few articles have been published on Antascomicin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212162D          

 49 52  0  0  1  0            999 V2000
    5.7801    7.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    5.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7500    5.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    4.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4606    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    3.4716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8171    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3357    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9515    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557    1.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0931    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    1.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0859    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293   -0.1624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1807   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9214    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2384    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    5.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4235    6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 41 42  1  0  0  0  0
 42 37  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 10 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
    7.5973   -0.5028    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -0.8716    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628   -0.7071    0.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3029    0.2619   -0.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7679    0.3209   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -0.0955   -0.4822 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2144    0.7154    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    0.4757    0.8547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    1.3826    1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.6019   -0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9973    2.0045   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7622    5.3379   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5782    2.2543    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.8960    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    2.0584    1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    1.3768   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9024    1.7164   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -0.1490   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5859   -0.8459    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261   -2.2711    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -2.7016    0.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1198   -3.0007   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7132    0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9935   -2.1259    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 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  6
 30 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
 45 10  1  0
 32 25  1  0
 42 37  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  1
 48107  1  1
 49108  1  0
 47105  1  0
 47106  1  0
 46103  1  0
 46104  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  8 59  1  1
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  6
 14 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 23 80  1  6
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  6
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  1
 29 90  1  0
 29 91  1  0
 29 92  1  0
 31 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  1
  4 54  1  1
  5 55  1  0
M  END


  Mrv1652309022212162D          

 49 52  0  0  1  0            999 V2000
    5.7801    7.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    5.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7500    5.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    4.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4606    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    3.4716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8171    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3357    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9515    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557    1.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0931    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    1.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0859    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293   -0.1624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1807   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9214    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2384    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    5.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4235    6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 41 42  1  0  0  0  0
 42 37  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 10 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0153593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)CC[C@@H](C[C@@H](C)[C@@H]2CC[C@H](C)\C=C\CC\C=C\C(=O)[C@H](C)[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H59NO10/c1-23-12-8-6-7-9-14-29(40)26(4)32-20-16-25(3)38(46,49-32)35(43)36(44)39-21-11-10-13-28(39)37(45)48-31(19-15-23)24(2)22-27-17-18-30(41)34(47-5)33(27)42/h8-9,12,14,23-28,30-34,41-42,46H,6-7,10-11,13,15-22H2,1-5H3/b12-8+,14-9+/t23-,24-,25-,26+,27+,28+,30-,31+,32+,33+,34+,38-/m1/s1

> <INCHI_KEY>
WQOGIWKBLAOFFT-GBCJBPOQSA-N

> <FORMULA>
C38H59NO10

> <MOLECULAR_WEIGHT>
689.887

> <EXACT_MASS>
689.413897104

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.56918730918713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,2S,3S,4R)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.937852122333334

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.677328615759023

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963396024486965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0164838655767348

> <JCHEM_POLAR_SURFACE_AREA>
159.89999999999995

> <JCHEM_REFRACTIVITY>
185.42930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,2S,3S,4R)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.789  13.478   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.273  12.016   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.249  10.866   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.733   9.404   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.241   9.092   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.709   8.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.193   6.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.701   6.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.725   7.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.185   5.018   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.693   4.707   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.717   5.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.225   5.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.709   4.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.250   6.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.758   6.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.782   7.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.290   7.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.888   5.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.226   4.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.915   3.375   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.951   2.237   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.384   3.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.707   4.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.210   1.997   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.694   0.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.669  -0.615   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.161  -0.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.137  -1.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.677   1.159   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.653   0.009   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.702   2.309   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.169   1.471   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.685   2.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.145   0.321   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.629  -1.141   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      13.637   0.632   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.613  -0.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.105  -0.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.621   1.256   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.352   1.822   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.153   2.094   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.645   2.406   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.140   2.078   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.161   3.868   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.201   8.566   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.717  10.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.741  11.178   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.257  12.640   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   25                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   10                                                       
CONECT   46    6   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₉NO₁₀

Average Mass

689.8870 Da

Monoisotopic Mass

689.41390 Da

IUPAC Name

(1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,2S,3S,4R)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)CC[C@@H](C[C@@H](C)[C@@H]2CC[C@H](C)\C=C\CC\C=C\C(=O)[C@H](C)[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)[C@@H]1O

InChI Identifier

InChI=1S/C38H59NO10/c1-23-12-8-6-7-9-14-29(40)26(4)32-20-16-25(3)38(46,49-32)35(43)36(44)39-21-11-10-13-28(39)37(45)48-31(19-15-23)24(2)22-27-17-18-30(41)34(47-5)33(27)42/h8-9,12,14,23-28,30-34,41-42,46H,6-7,10-11,13,15-22H2,1-5H3/b12-8+,14-9+/t23-,24-,25-,26+,27+,28+,30-,31+,32+,33+,34+,38-/m1/s1

InChI Key

WQOGIWKBLAOFFT-GBCJBPOQSA-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 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
Cyclitol or derivatives
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Secondary alcohol
Cyclic ketone
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Alcohol
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
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	3.69	ALOGPS
logP	5.94	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	185.43 m³·mol⁻¹	ChemAxon
Polarizability	76.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016196

Chemspider ID

78439818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101987315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone (NP0153593)

MOL for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D MOL for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D SDF for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D-SDF for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

PDB for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D PDB for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

SMILES for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

INCHI for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

Structure for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D Structure for NP0153593 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,2s,3s,4r)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)