NP-MRD: Showing NP-Card for Pateamine A (NP0021074)

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Record Information

Version

2.0

Created at

2021-01-06 06:22:09 UTC

Updated at

2021-07-15 17:35:23 UTC

NP-MRD ID

NP0021074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pateamine A

Provided By

NPAtlas

Description

Pateamine A is found in Candidatus Entotheonella. Based on a literature review very few articles have been published on (3S,6Z,8Z,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]Henicosa-1(21),6,8,18-tetraene-5,13-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

 84 85  0  0  0  0            999 V2000
   -2.3366   -4.3987    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.0977    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0665   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7005   -0.2790    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.6046    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.8587    3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.6484    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8088    0.3067    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.3238    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.3595   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6371    0.2946    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.2534    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3606   -2.1014   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0330    1.5690   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3036    2.2301    0.1938 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3269    0.1026   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5497   -3.0243    0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0033   -5.2233   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4854   -0.8879    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6057    0.2010   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -1.6068   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    2.4537    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.7742    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.4020   -3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    3.3951    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.2819   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    4.6580   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    5.1322   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.4790   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3634    1.6430    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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  9 22  1  0  0  0  0
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 27 23  1  0  0  0  0
  1 40  1  0  0  0  0
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  3 43  1  0  0  0  0
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M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
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   11.4854   -0.8879    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6599   -1.6068   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6810    1.7742    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.4020   -3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    3.3951    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.2819   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    4.6580   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    5.1322   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.4790   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    2.7309   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.6430    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    2.8156    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    2.7025   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234   -0.3638   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.0370   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597   -3.9643    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -3.2350   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -2.5762   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -4.2901   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1336    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -3.8950    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39  2  1  0
 27 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  9 46  1  6
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
 28 68  1  1
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  1
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
M  END


  Mrv1652307042107573D          

 84 85  0  0  0  0            999 V2000
   -2.3366   -4.3987    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.0977    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0665   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.6985    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.2790    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.6046    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.8587    3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.6484    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    0.3191    0.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8088    0.3067    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.3238    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.3595   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.3038    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.3155   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371    0.2946    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.2534    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    0.3096   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818    0.2922   -0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7886   -0.8656   -0.7370 N   0  0  2  0  0  0  0  0  0  0  0  0
    9.3606   -2.1014   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2088   -0.7411   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    1.7098    0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0072    2.2125   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    2.5311   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    2.9604   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    3.0598   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    2.5289   -2.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    3.2839   -0.8635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7601    4.6454   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    2.2249   -1.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0330    1.5690   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3036    2.2301    0.1938 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3269    0.1026   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2949   -0.6422    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.0974    2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684   -1.9774    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -3.0243    0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4857   -3.2696   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -3.0411    1.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0033   -5.2233   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -4.2959   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -4.6522    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -2.2816   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    0.0256   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    0.3413    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.0824   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2819    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.0591   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -0.6073   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    0.8536   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.2800    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.3381   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -0.4588    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.0687    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332    1.2530    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    0.3363   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908    0.4509    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    1.1727   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227   -2.4629   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515   -2.8662   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578   -2.0657    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854   -0.8879    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6057    0.2010   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -1.6068   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    2.4537    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.7742    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.4020   -3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    3.3951    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.2819   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    4.6580   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    5.1322   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.4790   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    2.7309   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.6430    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    2.8156    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    2.7025   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234   -0.3638   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.0370   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597   -3.9643    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -3.2350   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -2.5762   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -4.2901   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1336    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -3.8950    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 15 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
 19 21  1  0  0  0  0
  9 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
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39  2  1  0  0  0  0
 27 23  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  9 46  1  6  0  0  0
 10 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  1  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  1  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])[C@@]1([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\C(=O)O[C@]([H])(C(\[H])=C(\C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])C2=NC(=C([H])S2)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/b10-8-,12-11+,21-13+,22-9-,23-16+/t24-,25-,26+,27+/m0/s1

> <INCHI_KEY>
DSPNTLCJTJBXTD-CIIFZBQESA-N

> <FORMULA>
C31H45N3O4S

> <MOLECULAR_WEIGHT>
555.78

> <EXACT_MASS>
555.313078115

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.08919886220781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6Z,8Z,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.049212721666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.505497931096471

> <JCHEM_POLAR_SURFACE_AREA>
94.75000000000001

> <JCHEM_REFRACTIVITY>
163.28170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6Z,8Z,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
   -2.3366   -4.3987    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.0977    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0665   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.6985    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.2790    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.6046    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.8587    3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.6484    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    0.3191    0.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8088    0.3067    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.3238    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0330    1.5690   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3036    2.2301    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    0.1026   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.6422    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.0974    2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684   -1.9774    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -3.0243    0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4857   -3.2696   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0033   -5.2233   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -4.2959   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -4.6522    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -2.2816   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    0.0256   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    0.3413    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.0824   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2819    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.0591   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -0.6073   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    0.8536   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.2800    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.3381   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -0.4588    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.0687    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332    1.2530    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    0.3363   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908    0.4509    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    1.1727   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227   -2.4629   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515   -2.8662   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578   -2.0657    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854   -0.8879    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6057    0.2010   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -1.6068   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    2.4537    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.7742    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.4020   -3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    3.3951    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.2819   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    4.6580   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    5.1322   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.4790   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    2.7309   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.6430    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    2.8156    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    2.7025   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234   -0.3638   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.0370   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597   -3.9643    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -3.2350   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -2.5762   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -4.2901   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1336    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -3.8950    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  9 10  1  0
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 33 34  1  0
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 39 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.337  -4.399   0.295  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.074  -3.098   0.415  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.725  -2.067  -0.333  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.987  -0.699   0.073  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.700  -0.279   1.291  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.431  -0.605   1.948  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.490  -0.859   3.197  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.231  -0.648   1.318  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.363   0.319   0.468  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.809   0.307   0.851  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.819   0.324   0.019  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.553   0.360  -1.434  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.221   0.304   0.502  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.258   0.316  -0.272  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.637   0.295   0.257  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.962   0.253   1.695  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.670   0.310  -0.597  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.082   0.292  -0.211  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.789  -0.866  -0.737  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.361  -2.101  -0.143  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.209  -0.741  -0.616  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.123   1.710   0.666  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.007   2.212  -0.454  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.271   2.531  -0.249  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.011   2.960  -1.232  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.406   3.060  -2.468  0.00  0.00           C+0
HETATM   27  S   UNK     0      -0.827   2.529  -2.121  0.00  0.00           S+0
HETATM   28  C   UNK     0      -4.455   3.284  -0.864  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.760   4.645  -1.441  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.398   2.225  -1.309  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.033   1.569  -0.127  0.00  0.00           C+0
HETATM   32  N   UNK     0      -7.304   2.230   0.194  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.327   0.103  -0.297  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.295  -0.642   0.988  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.188   0.097   2.031  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.368  -1.977   1.119  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.550  -3.024   0.725  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.486  -3.270  -0.760  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.188  -3.041   1.396  0.00  0.00           C+0
HETATM   40  H   UNK     0      -3.003  -5.223  -0.012  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.433  -4.296  -0.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.989  -4.652   1.339  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.237  -2.282  -1.282  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.426   0.026  -0.640  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.459   0.341   1.800  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.240  -0.082  -0.558  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.063   0.282   1.925  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.322   1.059  -1.884  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.693  -0.607  -1.938  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.589   0.854  -1.675  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.336   0.280   1.583  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.100   0.338  -1.356  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.813  -0.459   1.890  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.146  -0.069   2.350  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.333   1.253   2.045  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.426   0.336  -1.638  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.291   0.451   0.854  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.568   1.173  -0.729  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.423  -2.463  -0.573  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.152  -2.866  -0.391  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.358  -2.066   0.974  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.485  -0.888   0.448  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.606   0.201  -1.039  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.660  -1.607  -1.162  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.715   2.454   0.708  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.681   1.774   1.603  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.873   3.402  -3.410  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.506   3.395   0.231  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.855   5.282  -1.232  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.920   4.658  -2.516  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.589   5.132  -0.923  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.820   1.479  -1.925  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.163   2.731  -1.969  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.363   1.643   0.782  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.233   2.816   1.048  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.715   2.703  -0.627  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.723  -0.364  -1.099  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.385   0.037  -0.696  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.060  -3.964   1.132  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.521  -3.235  -1.136  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.885  -2.576  -1.334  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.074  -4.290  -0.898  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.075  -2.134   2.058  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.087  -3.895   2.118  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   39                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   22   46                                             
CONECT   10    9   11   47                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   53   54   55                                             
CONECT   17   15   18   56                                                  
CONECT   18   17   19   57   58                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   59   60   61                                             
CONECT   21   19   62   63   64                                             
CONECT   22    9   23   65   66                                             
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   23                                                       
CONECT   28   25   29   30   68                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   31   72   73                                             
CONECT   31   30   32   33   74                                             
CONECT   32   31   75   76                                                  
CONECT   33   31   34   77   78                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39   79                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37    2   83   84                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
   -2.3366   -4.3987    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.0977    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0665   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.6985    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.2790    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.6046    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.8587    3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.6484    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    0.3191    0.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8088    0.3067    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.3238    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.3595   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.3038    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.3155   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371    0.2946    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.2534    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    0.3096   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818    0.2922   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -0.8656   -0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.1014   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2088   -0.7411   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    1.7098    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3269    0.1026   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.6422    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.0974    2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684   -1.9774    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3363    0.2800    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.3381   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -0.4588    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.0687    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332    1.2530    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    0.3363   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908    0.4509    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    1.1727   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227   -2.4629   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515   -2.8662   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578   -2.0657    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854   -0.8879    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6057    0.2010   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -1.6068   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    2.4537    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.7742    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.4020   -3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    3.3951    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.2819   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    4.6580   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    5.1322   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.4790   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    2.7309   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.6430    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    2.8156    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    2.7025   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234   -0.3638   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.0370   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5206   -3.2350   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -2.5762   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -4.2901   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1336    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -3.8950    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  1 41  1  0
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  9 46  1  6
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 39 83  1  0
 39 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₅N₃O₄S

Average Mass

555.7800 Da

Monoisotopic Mass

555.31308 Da

IUPAC Name

(3S,6Z,8Z,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

Traditional Name

(3S,6Z,8Z,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1C\C(C)=C/C=C\C(=O)O[C@@H](CC2=NC(=CS2)[C@@H](C)C[C@@H](N)CC(=O)O1)\C=C(/C)\C=C\C(\C)=C\CN(C)C

InChI Identifier

InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/b10-8-,12-11+,21-13+,22-9-,23-16+/t24-,25-,26+,27+/m0/s1

InChI Key

DSPNTLCJTJBXTD-CIIFZBQESA-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
Candidatus Entotheonella	NPAtlas	32291345

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	5.08	ALOGPS
logP	5.05	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.28 m³·mol⁻¹	ChemAxon
Polarizability	64.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028636

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

140682516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pateamine A (NP0021074)

MOL for NP0021074 (Pateamine A)

3D MOL for NP0021074 (Pateamine A)

3D SDF for NP0021074 (Pateamine A)

3D-SDF for NP0021074 (Pateamine A)

PDB for NP0021074 (Pateamine A)

3D PDB for NP0021074 (Pateamine A)

SMILES for NP0021074 (Pateamine A)

INCHI for NP0021074 (Pateamine A)

Structure for NP0021074 (Pateamine A)

3D Structure for NP0021074 (Pateamine A)