NP-MRD: Showing NP-Card for (1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate (NP0203496)

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Record Information

Version

2.0

Created at

2022-09-04 22:58:07 UTC

Updated at

2022-09-04 22:58:08 UTC

NP-MRD ID

NP0203496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate

Description

Delgrandine belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review very few articles have been published on Delgrandine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200582D          

 54 61  0  0  1  0            999 V2000
   -0.9200    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9630    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436   -0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6075   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4961    0.5711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1551    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7698    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    2.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.1603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4942    1.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5682    1.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0390    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22  4  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 46 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 23  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  6  0  0  0
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 52 53  1  0  0  0  0
 54 52  1  1  0  0  0
  5 54  1  0  0  0  0
 23 54  1  0  0  0  0
M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
    4.0267   -2.8313    2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8353   -3.5039   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1050   -1.4070   -0.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1070    0.7564    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.3252    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    0.7897    2.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    2.5403    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    3.1199    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    4.2706    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0944    2.8980   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    4.2123   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1358    4.7380   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    3.4180   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -1.0730    1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4945   -0.8401    1.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4257    0.5292    1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3343    2.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.8031    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
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 34 35  1  0
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 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
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 18 13  1  0
 13 14  1  0
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 15 16  1  0
 15 17  2  0
 13  9  1  0
  9 10  1  0
  9 11  1  6
 11 12  2  0
 34 53  1  0
  4 35  1  0
 27 22  1  0
  5  7  1  0
  9  8  1  0
 52 33  1  0
 45 40  1  0
  2 46  1  0
 54 95  1  0
 54 96  1  0
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  7 61  1  6
  8 62  1  1
 34 81  1  6
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 36 83  1  1
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 47 90  1  1
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 52 94  1  1
  3 57  1  0
  3 58  1  0
  1 55  1  0
  1 56  1  0
  5 59  1  1
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 18 71  1  1
 23 72  1  0
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 13 67  1  6
 16 68  1  0
 16 69  1  0
 16 70  1  0
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
M  END


  Mrv1652309052200582D          

 54 61  0  0  1  0            999 V2000
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   -0.1011    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9630    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436   -0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6075   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4961    0.5711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1551    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7698    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    2.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.1603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4942    1.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5682    1.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0390    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22  4  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 46 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 23  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  6  0  0  0
 49 52  1  6  0  0  0
 52 53  1  0  0  0  0
 54 52  1  1  0  0  0
  5 54  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@@H]2[C@H]3[C@@]4([C@H]1C1C(OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@@]1(CC5=C)[C@@H]2O)C(OC(C)=O)C(OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)[C@@]3(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3/t25-,26?,27+,28?,29+,30?,31+,32+,33+,34+,35-,36?,39-,40-,41+/m0/s1

> <INCHI_KEY>
XDDAEJYWWRYPIF-DFHJARNNSA-N

> <FORMULA>
C41H43NO12

> <MOLECULAR_WEIGHT>
741.79

> <EXACT_MASS>
741.278525829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.00625943700568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,6R,7S,8S,9R,11R,14R,17S,18S)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

> <JCHEM_LOGP>
2.4294933300000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.083860642126968

> <JCHEM_PKA_STRONGEST_BASIC>
9.665461323262992

> <JCHEM_POLAR_SURFACE_AREA>
172.04000000000002

> <JCHEM_REFRACTIVITY>
186.458

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,6R,7S,8S,9R,11R,14R,17S,18S)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.717   0.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.717   1.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.492   1.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.798   2.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.459   0.723   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.034   1.099   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.455   2.580   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.617   3.686   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.948   2.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.021   1.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.514   2.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.935   3.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.863   4.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.369   4.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.994  -0.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.508  -1.278   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.001  -2.737   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.983  -3.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.476  -5.352   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.473  -3.590   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.414   0.043   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.659   1.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.689  -0.189   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.904  -1.513   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.659  -2.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.199  -2.873   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.874  -4.181   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.225  -0.478   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.825  -1.896   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.353  -2.085   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.281  -0.856   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.954  -3.503   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.482  -3.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.083  -5.111   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.155  -6.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.626  -6.150   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.026  -4.732   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.088   0.829   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.623   0.710   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.494   1.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.830   3.369   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.029   1.861   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.435   2.259   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.904   2.722   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.156   3.773   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.328   4.772   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.859   2.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.656   3.191   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.927   3.063   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.940   4.245   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       3.558   4.108   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.905   5.503   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.560   2.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22   50                                             
CONECT    5    4    6   54                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6    2   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17    4   23                                                  
CONECT   23   22   24   48   54                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   29   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46   48                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   44   23   49                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49    4   51                                                  
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    5   23                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₃NO₁₂

Average Mass

741.7900 Da

Monoisotopic Mass

741.27853 Da

IUPAC Name

(1R,2R,3R,6R,7S,8S,9R,11R,14R,17S,18S)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1[C@@H]2[C@H]3[C@@]4([C@H]1C1C(OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@@]1(CC5=C)[C@@H]2O)C(OC(C)=O)C(OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)[C@@]3(C)C=O

InChI Identifier

InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3/t25-,26?,27+,28?,29+,30?,31+,32+,33+,34+,35-,36?,39-,40-,41+/m0/s1

InChI Key

XDDAEJYWWRYPIF-DFHJARNNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Azaspirodecane
Alkaloid or derivatives
Isoindole or derivatives
Isoindoline
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
N-alkylpyrrolidine
Piperidine
Monocyclic benzene moiety
Cyclitol or derivatives
Pyrrolidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.43	ChemAxon
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	172.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	186.46 m³·mol⁻¹	ChemAxon
Polarizability	74.01 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024827

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

137706247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate (NP0203496)

MOL for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D MOL for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D SDF for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D-SDF for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

PDB for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D PDB for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

SMILES for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

INCHI for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

Structure for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D Structure for NP0203496 ((1r,2r,3r,6r,7s,8s,9r,11r,14r,17s,18s)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)