NP-MRD: Showing NP-Card for Sch-42137-13-acetate (NP0005884)

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Record Information

Version

2.0

Created at

2020-12-09 03:00:51 UTC

Updated at

2021-07-15 16:53:15 UTC

NP-MRD ID

NP0005884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch-42137-13-acetate

Provided By

NPAtlas

Description

(17S)-24-ethyl-3,10,28-trihydroxy-14-methoxy-25-methyl-5,26-dioxo-12,18,20-trioxa-25-azaheptacyclo[15.11.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²¹,²⁹.0²²,²⁷]Nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaen-7-yl acetate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Sch-42137-13-acetate is found in Actinoplanes sp. Based on a literature review very few articles have been published on (17S)-24-ethyl-3,10,28-trihydroxy-14-methoxy-25-methyl-5,26-dioxo-12,18,20-trioxa-25-azaheptacyclo[15.11.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²¹,²⁹.0²²,²⁷]Nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaen-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 72 78  0  0  0  0            999 V2000
    8.1381    1.9804   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    1.5772    0.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0914    1.3470    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.1079    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.1135    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.5834   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.5425   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7187    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.7769    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.9203    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.1444    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    3.1394    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    2.3503    0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    3.6895    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8595   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1796   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -2.5128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.8167   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.2325   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.5605   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -1.9039   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.1085   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.2068   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.6166    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    1.8129    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -0.2764   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    0.1047    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.3837    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1266    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441    2.3604    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    3.5896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    4.8462    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    3.6413   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    0.4071    0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2420   -0.8227    0.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2653   -1.5922   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2487   -2.9564   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.3022   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0841   -2.9728   -0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8121   -3.8035    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.7763   -0.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5950   -2.4695   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    1.1611   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.2512   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.8437   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    0.6057    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    2.2953    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.7374   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    2.7201    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    4.1195    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    3.6639    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    4.3556    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -5.2471   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -3.5095   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -4.2806   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1884    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977    1.3094   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    5.7143    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    4.8204    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    4.8969    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    0.1174    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    1.1075    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -0.5858   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -1.4950    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5319   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -3.3150   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -4.0871    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -3.7791   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -3.1525   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.0179    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -4.5381   -0.8314 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  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
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 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 43  1  0  0  0  0
 14  3  1  0  0  0  0
 28 16  1  0  0  0  0
 11  5  1  0  0  0  0
 27 21  1  0  0  0  0
 43  6  1  0  0  0  0
 40  7  1  0  0  0  0
 37 23  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
 10 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  6  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  6  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  6  0  0  0
 42 71  1  0  0  0  0
 42 72  1  0  0  0  0
M  END

     RDKit          3D

 72 78  0  0  0  0  0  0  0  0999 V2000
    8.1381    1.9804   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    1.5772    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    1.3470    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.1079    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.1135    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.5834   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.5425   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7187    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.7769    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.9203    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.1444    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    3.1394    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    2.3503    0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    3.6895    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8595   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1796   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -2.5128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.8167   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.2325   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.5605   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -1.9039   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.1085   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.2068   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.6166    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    1.8129    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -0.2764   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    0.1047    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.3837    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1266    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441    2.3604    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    3.5896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    4.8462    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    3.6413   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    0.4071    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -0.8227    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -1.5922   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2487   -2.9564   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.3022   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -2.9728   -0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8121   -3.8035    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.7763   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -2.4695   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    1.1611   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.2512   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.8437   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    0.6057    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    2.2953    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.7374   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    2.7201    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    4.1195    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    3.6639    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    4.3556    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1977    1.3094   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    5.7143    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    4.8204    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    4.8969    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    0.1174    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    1.1075    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -0.5858   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -1.4950    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5319   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4127   -4.0871    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -3.7791   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -3.1525   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.0179    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -4.5381   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14  3  1  0
 28 16  1  0
 11  5  1  0
 27 21  1  0
 43  6  1  0
 40  7  1  0
 37 23  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
 10 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 29 57  1  0
 30 58  1  6
 33 59  1  0
 33 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  6
 38 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  6
 42 71  1  0
 42 72  1  0
M  END


  Mrv1652306242118233D          

 72 78  0  0  0  0            999 V2000
    8.1381    1.9804   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    1.5772    0.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0914    1.3470    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.1079    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.1135    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.5834   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.5425   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7187    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.7769    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.9203    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.1444    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    3.1394    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    2.3503    0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    3.6895    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8595   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1796   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -2.5128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.8167   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.2325   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.5605   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -1.9039   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.1085   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.2068   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.6166    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    1.8129    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -0.2764   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    0.1047    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.3837    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1266    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441    2.3604    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    3.5896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    4.8462    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    3.6413   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    0.4071    0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2420   -0.8227    0.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2653   -1.5922   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2487   -2.9564   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.3022   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0841   -2.9728   -0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8121   -3.8035    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.7763   -0.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5950   -2.4695   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    1.1611   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.2512   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.8437   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    0.6057    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    2.2953    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.7374   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    2.7201    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    4.1195    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    3.6639    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    4.3556    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -5.2471   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -3.5095   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -4.2806   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1884    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977    1.3094   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    5.7143    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    4.8204    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    4.8969    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    0.1174    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    1.1075    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -0.5858   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -1.4950    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5319   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -3.3150   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -4.0871    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -3.7791   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -3.1525   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.0179    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -4.5381   -0.8314 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  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
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 17 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 43  1  0  0  0  0
 14  3  1  0  0  0  0
 28 16  1  0  0  0  0
 11  5  1  0  0  0  0
 27 21  1  0  0  0  0
 43  6  1  0  0  0  0
 40  7  1  0  0  0  0
 37 23  1  0  0  0  0
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  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
 10 50  1  0  0  0  0
 15 51  1  0  0  0  0
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 29 57  1  0  0  0  0
 30 58  1  6  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  6  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  6  0  0  0
 42 71  1  0  0  0  0
 42 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C(OC([H])([H])[H])C2=C1C1=C4C(OC([H])([H])O[C@@]4([H])C2([H])[H])=C2C([H])=C(N(C(=O)C2=C1O[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H29NO11/c1-5-12-8-13-19(31(38)32(12)3)25(36)22-18-14(9-17-20(22)27(13)41-10-40-17)28(39-4)30-23(24(18)35)26(37)21-16(42-11(2)33)7-6-15(34)29(21)43-30/h8,15-17,34-36H,5-7,9-10H2,1-4H3/t15-,16+,17-/m0/s1

> <INCHI_KEY>
LXIYUOHIQKKZGT-JCYILVPMSA-N

> <FORMULA>
C31H29NO11

> <MOLECULAR_WEIGHT>
591.569

> <EXACT_MASS>
591.174060758

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.392368193725105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,10S,17S)-24-ethyl-3,10,28-trihydroxy-14-methoxy-25-methyl-5,26-dioxo-12,18,20-trioxa-25-azaheptacyclo[15.11.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{21,29}.0^{22,27}]nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaen-7-yl acetate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.1438952333333328

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.22385403473729

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.247814205333389

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3117113995858984

> <JCHEM_POLAR_SURFACE_AREA>
161.28999999999996

> <JCHEM_REFRACTIVITY>
152.845

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,10S,17S)-24-ethyl-3,10,28-trihydroxy-14-methoxy-25-methyl-5,26-dioxo-12,18,20-trioxa-25-azaheptacyclo[15.11.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{21,29}.0^{22,27}]nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 78  0  0  0  0  0  0  0  0999 V2000
    8.1381    1.9804   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    1.5772    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    1.3470    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.1079    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.1135    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.5834   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.5425   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7187    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.7769    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.9203    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.1444    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    3.1394    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    2.3503    0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    3.6895    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8595   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1796   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -2.5128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.8167   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.2325   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.5605   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -1.9039   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.1085   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.2068   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.6166    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    1.8129    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -0.2764   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    0.1047    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.3837    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1266    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441    2.3604    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    3.5896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    4.8462    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    3.6413   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    0.4071    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -0.8227    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -1.5922   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2487   -2.9564   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.3022   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -2.9728   -0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8121   -3.8035    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.7763   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -2.4695   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    1.1611   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.2512   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.8437   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    0.6057    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    2.2953    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.7374   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    2.7201    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    4.1195    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    3.6639    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    4.3556    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -5.2471   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -3.5095   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -4.2806   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1884    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977    1.3094   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    5.7143    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    4.8204    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    4.8969    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    0.1174    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    1.1075    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -0.5858   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -1.4950    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5319   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -3.3150   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -4.0871    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -3.7791   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -3.1525   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.0179    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -4.5381   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 14  3  1  0
 28 16  1  0
 11  5  1  0
 27 21  1  0
 43  6  1  0
 40  7  1  0
 37 23  1  0
  1 44  1  0
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 30 58  1  6
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 37 66  1  6
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 39 68  1  0
 39 69  1  0
 40 70  1  6
 42 71  1  0
 42 72  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       8.138   1.980  -0.784  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.573   1.577   0.554  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.091   1.347   0.466  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.582   0.108   0.165  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.216  -0.114   0.081  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.781  -1.356  -0.219  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.415  -1.583  -0.304  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.525  -0.543  -0.081  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.951   0.719   0.224  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.176   1.777   0.455  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.343   0.920   0.303  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890   2.144   0.602  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.169   3.139   0.818  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.242   2.350   0.681  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.743   3.689   1.006  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.094  -0.860  -0.168  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.258  -2.180  -0.465  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.588  -2.513  -0.569  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.000  -3.817  -0.864  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.185  -4.232  -2.192  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.560  -1.561  -0.385  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.833  -1.904  -0.490  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.849  -1.109  -0.340  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.566   0.207  -0.047  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.241   0.617   0.074  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.040   1.813   0.340  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.202  -0.276  -0.096  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.851   0.105   0.020  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.607   1.384   0.304  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.709   1.127   0.128  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.344   2.360   0.677  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.549   3.590   0.111  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.109   4.846   0.804  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.117   3.641  -1.006  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.724   0.407   0.992  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.242  -0.823   0.330  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.265  -1.592  -0.480  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.249  -2.956  -0.181  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.678  -3.302  -0.678  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.084  -2.973  -0.650  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.812  -3.804   0.213  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.172  -3.776  -0.082  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.595  -2.470  -0.461  0.00  0.00           O+0
HETATM   44  H   UNK     0       8.716   1.161  -1.265  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.331   2.251  -1.507  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.844   2.844  -0.666  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.049   0.606   0.825  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.802   2.295   1.357  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.251  -0.737  -0.018  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.298   2.720   0.679  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.309   4.120   0.135  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.359   3.664   1.929  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.894   4.356   1.196  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.712  -5.247  -2.274  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.686  -3.510  -2.857  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.283  -4.281  -2.419  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.146   2.188   0.465  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.198   1.309  -0.853  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.565   5.714   0.281  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.423   4.820   1.859  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.993   4.897   0.758  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.297   0.117   1.972  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.583   1.107   1.133  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.133  -0.586  -0.322  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.670  -1.495   1.127  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.498  -1.532  -1.582  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.379  -3.315  -0.486  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.413  -4.087   0.089  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.377  -3.779  -1.656  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.558  -3.152  -1.662  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.715  -4.018   0.855  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.465  -4.538  -0.831  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   14                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   50                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    3                                                  
CONECT   15   14   51   52   53                                             
CONECT   16    8   17   28                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   54   55   56                                             
CONECT   21   18   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   21                                                  
CONECT   28   27   29   16                                                  
CONECT   29   28   57                                                       
CONECT   30   24   31   35   58                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   59   60   61                                             
CONECT   34   32                                                            
CONECT   35   30   36   62   63                                             
CONECT   36   35   37   64   65                                             
CONECT   37   36   38   23   66                                             
CONECT   38   37   67                                                       
CONECT   39   17   40   68   69                                             
CONECT   40   39   41    7   70                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   71   72                                             
CONECT   43   42    6                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50   10                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   33                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   42                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END

RDKit          3D

72 78  0  0  0  0  0  0  0  0999 V2000
    8.1381    1.9804   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    1.5772    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    1.3470    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.1079    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.1135    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.5834   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.5425   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7187    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.7769    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.9203    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.1444    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    3.1394    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    2.3503    0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    3.6895    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8595   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1796   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -2.5128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.8167   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.2325   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.5605   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -1.9039   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.1085   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.2068   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2018   -0.2764   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6070    1.3837    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1266    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441    2.3604    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    3.5896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    4.8462    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    3.6413   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    0.4071    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -0.8227    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -1.5922   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2487   -2.9564   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.3022   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -2.9728   -0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8121   -3.8035    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.7763   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -2.4695   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    1.1611   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.2512   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.8437   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    0.6057    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    2.2953    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.7374   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    2.7201    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    4.1195    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    3.6639    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    4.3556    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -5.2471   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -3.5095   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -4.2806   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1884    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977    1.3094   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    5.7143    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    4.8204    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    4.8969    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    0.1174    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    1.1075    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -0.5858   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -1.4950    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5319   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -3.3150   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -4.0871    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -3.7791   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -3.1525   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.0179    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -4.5381   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14  3  1  0
 28 16  1  0
 11  5  1  0
 27 21  1  0
 43  6  1  0
 40  7  1  0
 37 23  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
 10 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 29 57  1  0
 30 58  1  6
 33 59  1  0
 33 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  6
 38 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  6
 42 71  1  0
 42 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(17S)-24-Ethyl-3,10,28-trihydroxy-14-methoxy-25-methyl-5,26-dioxo-12,18,20-trioxa-25-azaheptacyclo[15.11.1.0,.0,.0,.0,.0,]nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaen-7-yl acetic acid	Generator
SCH-42137-13-Acetic acid	Generator

Chemical Formula

C₃₁H₂₉NO₁₁

Average Mass

591.5690 Da

Monoisotopic Mass

591.17406 Da

IUPAC Name

(7R,10S,17S)-24-ethyl-3,10,28-trihydroxy-14-methoxy-25-methyl-5,26-dioxo-12,18,20-trioxa-25-azaheptacyclo[15.11.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{21,29}.0^{22,27}]nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaen-7-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=CC2=C(C(=O)N1C)C(O)=C1C3=C2OCO[C@H]3CC2=C(OC)C3=C(C(O)=C12)C(=O)C1=C(O3)C(O)CCC1OC(C)=O

InChI Identifier

InChI=1S/C31H29NO11/c1-5-12-8-13-19(31(38)32(12)3)25(36)22-18-14(9-17-20(22)27(13)41-10-40-17)28(39-4)30-23(24(18)35)26(37)21-16(42-11(2)33)7-6-15(34)29(21)43-30/h8,15-17,34-36H,5-7,9-10H2,1-4H3/t15?,16?,17-/m0/s1

InChI Key

LXIYUOHIQKKZGT-JCYILVPMSA-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
Actinoplanes sp.	NPAtlas	1592676

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Naphthopyranone
Xanthone
Naphthopyran
Phenanthrene
Chromone
1-naphthol
Isoquinolone
Isoquinoline
Naphthalene
Anisole
Alkyl aryl ether
Pyranone
Pyridinone
Pyridine
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Lactam
Secondary alcohol
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Polyol
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.35	ALOGPS
logP	3.14	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	152.84 m³·mol⁻¹	ChemAxon
Polarizability	62.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013755

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sch-42137-13-acetate (NP0005884)

MOL for NP0005884 (Sch-42137-13-acetate)

3D MOL for NP0005884 (Sch-42137-13-acetate)

3D SDF for NP0005884 (Sch-42137-13-acetate)

3D-SDF for NP0005884 (Sch-42137-13-acetate)

PDB for NP0005884 (Sch-42137-13-acetate)

3D PDB for NP0005884 (Sch-42137-13-acetate)

SMILES for NP0005884 (Sch-42137-13-acetate)

INCHI for NP0005884 (Sch-42137-13-acetate)

Structure for NP0005884 (Sch-42137-13-acetate)

3D Structure for NP0005884 (Sch-42137-13-acetate)