NP-MRD: Showing NP-Card for Sch 38511 (NP0006081)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:09:15 UTC

Updated at

2021-07-15 16:53:47 UTC

NP-MRD ID

NP0006081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 38511

Provided By

NPAtlas

Description

Sch 38511 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Sch 38511 is found in Actinomadura and Actinomadura sp. SCC 1778. Based on a literature review very few articles have been published on Sch 38511.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 71 72  0  0  0  0            999 V2000
   -0.5652    3.3070   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.2324   -0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6970    2.1255    0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9498    1.6485   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8782    0.8984    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4688   -0.3316    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8448   -0.0493   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.9466   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.5761   -2.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.8970   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.1100    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5489   -2.5896    0.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1809    1.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7405   -1.8422    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359   -3.0205    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.5775    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -0.1192    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1023   -0.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4035    1.1722   -1.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    1.7674   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4986    2.3050    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8882    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657    1.5672    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.3406   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4771   -1.2282   -0.0275 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1543   -1.0494   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1389   -2.0201   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.5351    0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8643    0.8756   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4132    3.3515    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.2831   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    3.1570   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    2.4898   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.4702    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    3.1559    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.1324   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    2.5938   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    1.5565    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.6936    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.0821    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.9264   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    0.1103   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.8950   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.5047   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -2.7981    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.1443    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.1761   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.6813    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1200    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4541    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.8446    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.2084    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7789   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.9443    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.8109   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.4680   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.6489   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.8188    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    1.4584    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    3.0503    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4894    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.1572   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -0.0642   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.4574    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.8645   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.6104    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -2.8493   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.4036    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    1.4964    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1495   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8852   -1.5870 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  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  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 26 18  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  6  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  1  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 18 56  1  6  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
   -0.5652    3.3070   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.2324   -0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6970    2.1255    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.6485   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.8984    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -0.3316    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8448   -0.0493   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.9466   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.5761   -2.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.8970   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.1100    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.5896    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1809    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -1.8422    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359   -3.0205    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.5775    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -0.1192    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1023   -0.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4035    1.1722   -1.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    1.7674   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4986    2.3050    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8882    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657    1.5672    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.3406   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4771   -1.2282   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.0494   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1389   -2.0201   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.5351    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.8756   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    3.3515    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.2831   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    3.1570   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    2.4898   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.4702    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    3.1559    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.1324   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    2.5938   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    1.5565    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.6936    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.0821    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.9264   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    0.1103   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.8950   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.5047   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -2.7981    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.1443    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.1761   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.6813    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1200    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4541    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.8446    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.2084    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7789   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.9443    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.8109   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.4680   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.6489   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.8188    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    1.4584    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    3.0503    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4894    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.1572   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -0.0642   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.4574    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.8645   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.6104    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -2.8493   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.4036    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    1.4964    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1495   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8852   -1.5870 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29  2  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 18 56  1  6
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
M  END


  Mrv1652306242118253D          

 71 72  0  0  0  0            999 V2000
   -0.5652    3.3070   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.2324   -0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6970    2.1255    0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9498    1.6485   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8782    0.8984    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4688   -0.3316    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8448   -0.0493   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.9466   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.5761   -2.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.8970   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.1100    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5489   -2.5896    0.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1809    1.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7405   -1.8422    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359   -3.0205    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.5775    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -0.1192    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1023   -0.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4035    1.1722   -1.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    1.7674   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4986    2.3050    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8882    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657    1.5672    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.3406   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4771   -1.2282   -0.0275 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1543   -1.0494   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1389   -2.0201   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.5351    0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8643    0.8756   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4132    3.3515    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.2831   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    3.1570   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    2.4898   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.4702    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    3.1559    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.1324   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    2.5938   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    1.5565    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.6936    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.0821    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.9264   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    0.1103   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.8950   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.5047   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -2.7981    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.1443    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.1761   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.6813    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1200    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4541    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.8446    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.2084    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7789   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.9443    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.8109   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.4680   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.6489   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.8188    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    1.4584    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    3.0503    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4894    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.1572   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -0.0642   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.4574    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.8645   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.6104    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -2.8493   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.4036    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    1.4964    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1495   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8852   -1.5870 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  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  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 26 18  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  6  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  1  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 18 56  1  6  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H42N2O5/c1-13-7-5-8-15(3)21(27)24-12-6-9-14(2)17(11-10-13)29-22-20(26)18(23)19(25)16(4)28-22/h13-20,22,25-26H,5-12,23H2,1-4H3,(H,24,27)/t13-,14-,15-,16+,17-,18-,19+,20+,22-/m1/s1

> <INCHI_KEY>
GCHWPXWAULJAQA-UHFFFAOYSA-N

> <FORMULA>
C22H42N2O5

> <MOLECULAR_WEIGHT>
414.587

> <EXACT_MASS>
414.30937246

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08156935605931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,7R,10R,11R)-10-{[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,11-trimethyl-1-azacyclotetradecan-2-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.398960885

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.661620508929971

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.686617772640119

> <JCHEM_PKA_STRONGEST_BASIC>
9.113832679677202

> <JCHEM_POLAR_SURFACE_AREA>
114.04

> <JCHEM_REFRACTIVITY>
111.45820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,7R,10R,11R)-10-{[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,11-trimethyl-1-azacyclotetradecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
   -0.5652    3.3070   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.2324   -0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6970    2.1255    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.6485   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.8984    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -0.3316    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8448   -0.0493   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.9466   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.5761   -2.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.8970   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.1100    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.5896    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1809    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -1.8422    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359   -3.0205    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.5775    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -0.1192    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1023   -0.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4035    1.1722   -1.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    1.7674   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4986    2.3050    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8882    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657    1.5672    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.3406   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4771   -1.2282   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.0494   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1389   -2.0201   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.5351    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.8756   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    3.3515    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.2831   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    3.1570   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    2.4898   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.4702    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    3.1559    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.1324   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    2.5938   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    1.5565    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.6936    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.0821    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.9264   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    0.1103   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.8950   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.5047   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -2.7981    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.1443    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.1761   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.6813    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1200    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4541    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.8446    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.2084    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7789   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.9443    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.8109   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.4680   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.6489   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.8188    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    1.4584    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    3.0503    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4894    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.1572   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -0.0642   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.4574    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.8645   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.6104    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -2.8493   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.4036    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    1.4964    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1495   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8852   -1.5870 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29  2  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 18 56  1  6
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.565   3.307  -0.112  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.530   2.232  -0.485  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.697   2.126   0.488  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.950   1.649  -0.252  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.878   0.898   0.633  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.469  -0.332   0.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.845  -0.049  -0.559  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.620  -0.947  -1.020  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.831  -0.576  -2.213  0.00  0.00           O+0
HETATM   10  N   UNK     0      -3.615  -1.897  -0.782  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.970  -2.110   0.498  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.549  -2.590   0.277  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.642  -2.181   1.429  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.741  -1.842   0.996  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.236  -3.021   0.142  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.932  -0.578   0.263  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.250  -0.119   0.427  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.981  -0.102  -0.735  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.404   1.172  -1.099  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.225   1.767  -0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.499   2.305   1.033  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.351   0.888   0.301  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.566   1.567   0.383  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.476  -0.341  -0.591  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.477  -1.228  -0.028  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.154  -1.049  -0.558  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.139  -2.020  -1.554  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.007   0.535   0.538  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.864   0.876  -0.672  0.00  0.00           C+0
HETATM   30  H   UNK     0      -0.413   3.352   0.972  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.994   4.283  -0.485  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.361   3.157  -0.699  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.976   2.490  -1.474  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.467   1.470   1.334  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.847   3.156   0.898  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.633   1.132  -1.159  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.462   2.594  -0.594  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.741   1.557   0.946  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.339   0.694   1.604  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.596  -1.082   0.843  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.476  -0.926  -0.414  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.697   0.110  -1.644  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.268   0.895  -0.152  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.295  -2.505  -1.569  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.529  -2.798   1.151  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.888  -1.144   1.073  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.119  -2.176  -0.658  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.600  -3.681   0.143  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.552  -3.120   2.058  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.121  -1.454   2.096  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.394  -1.845   1.894  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.302  -3.208   0.276  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.043  -2.779  -0.934  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.691  -3.944   0.369  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.859  -0.811  -0.842  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.337  -0.468  -1.561  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.700   2.649  -0.675  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.564   2.819   0.779  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.357   1.458   1.749  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.176   3.050   1.536  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.142   0.489   1.335  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.646   2.157  -0.411  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.743  -0.064  -1.611  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.238  -1.457   0.964  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.435  -0.865  -0.148  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.086  -1.610   0.417  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.590  -2.849  -1.254  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.681   0.404   1.385  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.561   1.496   0.758  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.694   0.150  -0.796  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.251   0.885  -1.587  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   29   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    5    7    8   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   44                                                  
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   16   51                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   28   55                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   26   56                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   57                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   23   24   61                                             
CONECT   23   22   62                                                       
CONECT   24   22   25   26   63                                             
CONECT   25   24   64   65                                                  
CONECT   26   24   27   18   66                                             
CONECT   27   26   67                                                       
CONECT   28   16   29   68   69                                             
CONECT   29   28    2   70   71                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
   -0.5652    3.3070   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.2324   -0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6970    2.1255    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.6485   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.8984    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -0.3316    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8448   -0.0493   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.9466   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.5761   -2.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.8970   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.1100    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.5896    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1809    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -1.8422    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359   -3.0205    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.5775    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -0.1192    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1023   -0.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4035    1.1722   -1.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    1.7674   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4986    2.3050    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8882    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5657    1.5672    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.3406   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4771   -1.2282   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.0494   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1389   -2.0201   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.5351    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.8756   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    3.3515    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.2831   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    3.1570   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    2.4898   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.4702    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    3.1559    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.1324   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    2.5938   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    1.5565    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.6936    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.0821    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.9264   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    0.1103   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.8950   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.5047   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -2.7981    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.1443    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.1761   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.6813    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1200    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4541    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.8446    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.2084    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7789   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.9443    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.8109   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.4680   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.6489   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.8188    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    1.4584    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    3.0503    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4894    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.1572   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -0.0642   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.4574    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.8645   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.6104    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -2.8493   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.4036    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    1.4964    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1495   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8852   -1.5870 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29  2  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 18 56  1  6
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₄₂N₂O₅

Average Mass

414.5870 Da

Monoisotopic Mass

414.30937 Da

IUPAC Name

(3R,7R,10R,11R)-10-{[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,11-trimethyl-1-azacyclotetradecan-2-one

Traditional Name

(3R,7R,10R,11R)-10-{[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,11-trimethyl-1-azacyclotetradecan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC(C)CCCC(C)C(=O)NCCCC2C)C(O)C(N)C1O

InChI Identifier

InChI=1S/C22H42N2O5/c1-13-7-5-8-15(3)21(27)24-12-6-9-14(2)17(11-10-13)29-22-20(26)18(23)19(25)16(4)28-22/h13-20,22,25-26H,5-12,23H2,1-4H3,(H,24,27)

InChI Key

GCHWPXWAULJAQA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Actinomadura	NPAtlas	1624365
Actinomadura sp. SCC 1778	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
Macrolactam
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
1,2-aminoalcohol
Lactam
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
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	2.08	ALOGPS
logP	2.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.46 m³·mol⁻¹	ChemAxon
Polarizability	47.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018837

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017260

Chemspider ID

78443721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sch 38511 (NP0006081)

MOL for NP0006081 (Sch 38511)

3D MOL for NP0006081 (Sch 38511)

3D SDF for NP0006081 (Sch 38511)

3D-SDF for NP0006081 (Sch 38511)

PDB for NP0006081 (Sch 38511)

3D PDB for NP0006081 (Sch 38511)

SMILES for NP0006081 (Sch 38511)

INCHI for NP0006081 (Sch 38511)

Structure for NP0006081 (Sch 38511)

3D Structure for NP0006081 (Sch 38511)