NP-MRD: Showing NP-Card for 27-deoxylyngbyabellin A (NP0009405)

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Record Information

Version

2.0

Created at

2020-12-09 06:47:52 UTC

Updated at

2021-07-15 17:03:10 UTC

NP-MRD ID

NP0009405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

27-deoxylyngbyabellin A

Provided By

NPAtlas

Description

27-deoxylyngbyabellin A is found in Lyngbya. 27-deoxylyngbyabellin A was first documented in 2010 (PMID: 20704304). Based on a literature review very few articles have been published on (7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-2,5-dihydroxy-15,15-dimethyl-18-(propan-2-yl)-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]Tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 83 85  0  0  0  0            999 V2000
    7.7056    0.7367   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    0.3464   -1.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9213    1.2060   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8981    1.0059    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.9520    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2715   -0.3775    0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.3753    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.1184    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.6784   -1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3193   -3.0566   -1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.8128   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -4.6808   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.6511   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -3.7873   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -3.4683   -1.5613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -3.1841   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -3.3498   -0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -2.8375    1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1087   -3.7760    1.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5140   -3.4803    3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -3.9022    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.5354    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.2837    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.3121    1.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.5775    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8820    0.5939    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.1365    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.9754    0.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0870    2.6209   -0.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2918    2.7340    0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4701    3.3948    0.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0705    2.7720   -1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3030    3.6148   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.7605   -2.4986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    1.1322   -0.7594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.2155    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    2.9549   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.1688   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    2.4553   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    2.4989   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.8134   -2.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.5193   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.9502   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -0.0558   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.6459   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    1.0110   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.7142   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    0.4084   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    2.2710   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.8138    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.0806    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    1.8754    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.6050    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.6622    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.1028   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.3553   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -3.5406   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -4.0388   -3.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -3.2223    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8012    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -2.7280    3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.2034    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -4.4176    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -3.0405    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -4.7731    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -4.2111    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    1.5996    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.0071    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.0823    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.7859    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.9028   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.4773   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.5607    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    2.2653   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    3.7017   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    3.3973    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    1.7591    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.5051    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    4.4554   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    4.5652   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950    3.7554   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824    3.0338   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    2.8602   -3.3232 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
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 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42  5  1  0  0  0  0
 17 13  1  0  0  0  0
 43 39  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
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
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  5 53  1  1  0  0  0
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  9 55  1  0  0  0  0
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 33 80  1  0  0  0  0
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M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    7.7056    0.7367   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    0.3464   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.2060   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8981    1.0059    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.9520    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2715   -0.3775    0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.3753    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.1184    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.6784   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -3.0566   -1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.8128   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -4.6808   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.6511   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -3.7873   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -3.4683   -1.5613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -3.1841   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -3.3498   -0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -2.8375    1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1087   -3.7760    1.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2244    0.5775    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0705    2.7720   -1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3030    3.6148   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1490    2.9549   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1935   -0.0558   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4065   -0.7142   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2479   -3.5406   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -4.0388   -3.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -3.2223    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8012    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -2.7280    3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.2034    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -4.4176    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0401   -4.7731    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -4.2111    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    1.5996    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.0071    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.0823    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.7859    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.9028   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.4773   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.5607    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    2.2653   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    3.7017   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    3.3973    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    1.7591    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.5051    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    4.4554   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    4.5652   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950    3.7554   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824    3.0338   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    2.8602   -3.3232 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 32 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42  5  1  0
 17 13  1  0
 43 39  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 14 58  1  0
 18 59  1  1
 19 60  1  1
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 40 83  1  0
M  END


  Mrv1652307012120323D          

 83 85  0  0  0  0            999 V2000
    7.7056    0.7367   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    0.3464   -1.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9213    1.2060   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8981    1.0059    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.9520    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2715   -0.3775    0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.3753    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.1184    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.6784   -1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3193   -3.0566   -1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.8128   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -4.6808   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.6511   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -3.7873   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -3.4683   -1.5613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -3.1841   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -3.3498   -0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -2.8375    1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1087   -3.7760    1.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5140   -3.4803    3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -3.9022    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.5354    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.2837    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.3121    1.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.5775    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8820    0.5939    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.1365    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.9754    0.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0870    2.6209   -0.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2918    2.7340    0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4701    3.3948    0.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0705    2.7720   -1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3030    3.6148   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.7605   -2.4986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    1.1322   -0.7594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.2155    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    2.9549   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.1688   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    2.4553   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    2.4989   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.8134   -2.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.5193   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.9502   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -0.0558   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.6459   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    1.0110   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.7142   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    0.4084   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    2.2710   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.8138    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.0806    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    1.8754    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.6050    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.6622    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.1028   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.3553   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -3.5406   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -4.0388   -3.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -3.2223    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8012    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -2.7280    3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.2034    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -4.4176    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -3.0405    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -4.7731    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -4.2111    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    1.5996    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.0071    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.0823    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.7859    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.9028   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.4773   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.5607    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    2.2653   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    3.7017   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    3.3973    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    1.7591    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.5051    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    4.4554   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    4.5652   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950    3.7554   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824    3.0338   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    2.8602   -3.3232 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42  5  1  0  0  0  0
 17 13  1  0  0  0  0
 43 39  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
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 14 58  1  0  0  0  0
 18 59  1  1  0  0  0
 19 60  1  1  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 40 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40Cl2N4O6S2/c1-8-16(4)21-24-34-18(14-42-24)26(38)40-19(10-9-11-29(7,30)31)28(5,6)27(39)41-22(15(2)3)25-33-17(13-43-25)23(37)32-12-20(36)35-21/h13-16,19,21-22H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t16-,19-,21-,22-/m0/s1

> <INCHI_KEY>
MXKVWNSSDRMDBC-PWZKMPOXSA-N

> <FORMULA>
C29H40Cl2N4O6S2

> <MOLECULAR_WEIGHT>
675.68

> <EXACT_MASS>
674.1766328

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.17771118728145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-15,15-dimethyl-18-(propan-2-yl)-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.208263219999997

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.26053954413241

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.703452463952365

> <JCHEM_PKA_STRONGEST_BASIC>
-0.643063221134413

> <JCHEM_POLAR_SURFACE_AREA>
136.58000000000004

> <JCHEM_REFRACTIVITY>
165.87529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    7.7056    0.7367   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    0.3464   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.2060   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8981    1.0059    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.9520    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2715   -0.3775    0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.3753    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.1184    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.6784   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -3.0566   -1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.8128   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -4.6808   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5140   -3.4803    3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8800    1.9754    0.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0870    2.6209   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.7340    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701    3.3948    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    2.7720   -1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3030    3.6148   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.7605   -2.4986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    1.1322   -0.7594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.2155    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    2.9549   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.1688   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    2.4553   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    2.4989   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.8134   -2.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.5193   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.9502   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -0.0558   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.6459   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    1.0110   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.7142   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    0.4084   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    2.2710   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.8138    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.0806    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    1.8754    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.6050    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.6622    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.1028   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.3553   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -3.5406   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -4.0388   -3.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -3.2223    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8012    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -2.7280    3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.2034    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -4.4176    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -3.0405    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -4.7731    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -4.2111    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    1.5996    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.0071    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.0823    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.7859    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.9028   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.4773   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.5607    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    2.2653   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    3.7017   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    3.3973    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    1.7591    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.5051    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    4.4554   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    4.5652   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950    3.7554   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824    3.0338   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    2.8602   -3.3232 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 32 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42  5  1  0
 17 13  1  0
 43 39  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  0
  9 56  1  0
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 14 58  1  0
 18 59  1  1
 19 60  1  1
 20 61  1  0
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 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
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 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 40 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.706   0.737  -1.646  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.316   0.346  -1.188  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.921   1.206  -0.019  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.898   1.006   1.107  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.507   0.952   0.445  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.271  -0.378   0.862  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.445  -1.375   0.347  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.856  -2.118   1.210  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.167  -1.678  -1.072  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.319  -3.057  -1.439  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.300  -3.813  -2.075  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.589  -4.681  -2.972  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.853  -3.651  -1.750  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.219  -3.787  -2.608  0.00  0.00           C+0
HETATM   15  S   UNK     0      -1.532  -3.468  -1.561  0.00  0.00           S+0
HETATM   16  C   UNK     0      -0.661  -3.184  -0.115  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.581  -3.350  -0.517  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.005  -2.837   1.309  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.109  -3.776   1.775  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.514  -3.480   3.199  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.235  -3.902   0.815  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.135  -1.535   1.617  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.986  -0.284   1.258  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.093   0.312   1.063  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.224   0.578   1.046  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.882   0.594   2.437  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.184  -0.137   0.135  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.880   1.975   0.616  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.087   2.621  -0.074  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.292   2.734   0.781  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.470   3.395   0.144  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.071   2.772  -1.060  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.303   3.615  -1.511  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      -5.026   2.761  -2.499  0.00  0.00          Cl+0
HETATM   35 Cl   UNK     0      -6.679   1.132  -0.759  0.00  0.00          Cl+0
HETATM   36  O   UNK     0      -0.670   2.216   0.082  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.149   2.955  -0.642  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.019   4.169  -1.085  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.508   2.455  -1.096  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.970   2.499  -2.397  0.00  0.00           C+0
HETATM   41  S   UNK     0       3.548   1.813  -2.238  0.00  0.00           S+0
HETATM   42  C   UNK     0       3.515   1.519  -0.535  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.340   1.950  -0.219  0.00  0.00           N+0
HETATM   44  H   UNK     0       8.194  -0.056  -2.242  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.699   1.646  -2.289  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.362   1.011  -0.770  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.407  -0.714  -0.823  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.658   0.408  -2.050  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.964   2.271  -0.337  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.324   0.814   2.038  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.514   0.081   0.948  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.564   1.875   1.194  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.402   1.605   1.368  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.835  -0.662   1.732  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.817  -1.103  -1.765  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.128  -1.355  -1.276  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.248  -3.541  -1.232  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.183  -4.039  -3.682  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.092  -3.222   1.887  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.624  -4.801   1.833  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.321  -2.728   3.237  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.611  -3.203   3.758  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.928  -4.418   3.636  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.415  -3.041   0.170  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.040  -4.773   0.122  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.163  -4.211   1.379  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.009   1.600   2.832  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.807   0.007   2.475  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.204   0.082   3.191  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.839  -0.786   0.785  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.562  -0.903  -0.417  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.762   0.477  -0.546  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.877   2.561   1.607  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.197   2.265  -1.089  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.726   3.702  -0.211  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.024   3.397   1.656  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.678   1.759   1.175  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.323   3.505   0.891  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.197   4.455  -0.105  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.944   4.565  -1.942  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.995   3.755  -0.668  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.782   3.034  -2.319  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.519   2.860  -3.323  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4    5   49                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   42   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   55   56                                             
CONECT   10    9   11   57                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   22   59                                             
CONECT   19   18   20   21   60                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   70   71   72                                             
CONECT   28   25   29   36   73                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   31   76   77                                             
CONECT   31   30   32   78   79                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   80   81   82                                             
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   28   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   83                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43    5                                                  
CONECT   43   42   39                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   14                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
    7.7056    0.7367   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8981    1.0059    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.9520    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4445   -1.3753    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.1184    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.6784   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -3.0566   -1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.8128   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -4.6808   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.6511   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -3.7873   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -3.4683   -1.5613 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5807   -3.3498   -0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2479   -3.5406   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0920   -3.2223    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8012    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -2.7280    3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0401   -4.7731    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0093    1.5996    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.0071    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.0823    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.7859    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.9028   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.4773   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.5607    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    2.2653   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5187    2.8602   -3.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀Cl₂N₄O₆S₂

Average Mass

675.6800 Da

Monoisotopic Mass

674.17663 Da

IUPAC Name

(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-15,15-dimethyl-18-(propan-2-yl)-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

Traditional Name

(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2=CSC(=N2)[C@@H](OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC1=N2)C(C)C

InChI Identifier

InChI=1S/C29H40Cl2N4O6S2/c1-8-16(4)21-24-34-18(14-42-24)26(38)40-19(10-9-11-29(7,30)31)28(5,6)27(39)41-22(15(2)3)25-33-17(13-43-25)23(37)32-12-20(36)35-21/h13-16,19,21-22H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t16-,19-,21-,22-/m0/s1

InChI Key

MXKVWNSSDRMDBC-PWZKMPOXSA-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
Lyngbya	NPAtlas	20704304

Chemical Taxonomy

Classification

Not classified

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	5.3	ALOGPS
logP	6.21	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.88 m³·mol⁻¹	ChemAxon
Polarizability	69.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019544

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25050782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46939691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matthew S, Salvador LA, Schupp PJ, Paul VJ, Luesch H: Cytotoxic halogenated macrolides and modified peptides from the apratoxin-producing marine cyanobacterium Lyngbya bouillonii from Guam. J Nat Prod. 2010 Sep 24;73(9):1544-52. doi: 10.1021/np1004032. [PubMed:20704304 ]

Showing NP-Card for 27-deoxylyngbyabellin A (NP0009405)

MOL for NP0009405 (27-deoxylyngbyabellin A)

3D MOL for NP0009405 (27-deoxylyngbyabellin A)

3D SDF for NP0009405 (27-deoxylyngbyabellin A)

3D-SDF for NP0009405 (27-deoxylyngbyabellin A)

PDB for NP0009405 (27-deoxylyngbyabellin A)

3D PDB for NP0009405 (27-deoxylyngbyabellin A)

SMILES for NP0009405 (27-deoxylyngbyabellin A)

INCHI for NP0009405 (27-deoxylyngbyabellin A)

Structure for NP0009405 (27-deoxylyngbyabellin A)

3D Structure for NP0009405 (27-deoxylyngbyabellin A)