NP-MRD: Showing NP-Card for [(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate (NP0176184)

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Record Information

Version

2.0

Created at

2022-09-03 13:48:16 UTC

Updated at

2022-09-03 13:48:16 UTC

NP-MRD ID

NP0176184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

Description

[(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. [(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate is found in Aconitum barbatum, Aconitum laeve, Aconitum orientale, Aconitum pseudolaeve, Aconitum septentrionale, Aconitum umbrosum and Delphinium cashmerianum. Based on a literature review very few articles have been published on [(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215482D          

 48 55  0  0  1  0            999 V2000
    0.4218   -3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0969    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108    1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4097   -2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5606   -1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3585   -2.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
 28 47  1  0  0  0  0
 42 48  1  0  0  0  0
  3 48  1  0  0  0  0
 28 48  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
   -2.0518   -2.6554   -2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.1408   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -1.5403   -0.9085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -1.0825   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.3462    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1169    0.6007    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.2556    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    0.2175   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2719   -2.9974   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.5481   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -1.1857   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5208    3.3938   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    3.1168    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    1.7983    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    1.3248    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -1.2887    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.6514    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.9098    1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6917   -2.9527    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -4.0833    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.6746    1.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6812   -0.9161   -0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9040    0.5121   -0.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0045   -0.1163    1.5575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8106   -0.9896    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -0.1236    1.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4748    1.2788    1.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2628    2.2441    1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7425   -1.8875   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4209   -1.9761   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.2790   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.1056    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.4175   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -4.0445   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -3.2021   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -0.8149   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459    4.1840   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538    3.7472   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0870    2.9960    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1997   -4.9124    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3363    3.8851    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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  5 23  1  0
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 46 45  1  0
 45 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 30 29  1  0
 29  3  1  0
 35  5  1  0
 15 10  1  0
 21 16  1  0
 35 28  1  0
 29 28  1  0
 45 44  1  0
 39 42  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  6 56  1  0
  6 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 27 71  1  0
 27 72  1  0
 27 73  1  0
 44 91  1  1
 43 89  1  0
 43 90  1  0
 42 88  1  1
 46 93  1  1
 48 94  1  0
 48 95  1  0
 48 96  1  0
 45 92  1  6
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  6
 41 85  1  0
 41 86  1  0
 41 87  1  0
 31 75  1  0
 32 76  1  6
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  1
 29 74  1  1
M  END


  Mrv1652309032215482D          

 48 55  0  0  1  0            999 V2000
    0.4218   -3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0969    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108    1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4097   -2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5606   -1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3585   -2.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
 28 47  1  0  0  0  0
 42 48  1  0  0  0  0
  3 48  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34C5C[C@H]6C(OC)C5[C@](O)(C[C@@H]6OC)[C@@](O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21?,23+,24+,27?,28?,29?,30?,32?,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
KFXVNXQXPRPLQA-UTAWNESASA-N

> <FORMULA>
C36H48N2O10

> <MOLECULAR_WEIGHT>
668.784

> <EXACT_MASS>
668.330895754

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52296046450444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-0.02479313700000188

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.994087483017658

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.219125914891853

> <JCHEM_PKA_STRONGEST_BASIC>
9.658337857854791

> <JCHEM_POLAR_SURFACE_AREA>
144.3

> <JCHEM_REFRACTIVITY>
171.0347

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.787  -6.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.858  -4.646   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.181   0.956   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.897   2.122   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.466   2.037   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.558   0.901   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.165   3.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.386   4.743   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.147   6.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.687   6.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.466   4.764   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.705   3.425   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.484   2.097   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.868   0.686   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.436  -0.318   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.019  -0.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.347   0.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.017   1.946   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.317   2.868   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.500   2.319   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.237   3.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.704   1.405   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.279   1.753   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.365  -4.338   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.380  -2.372   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.369  -3.627   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.403  -4.817   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.961  -3.498   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.671  -3.739   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23   47                                             
CONECT    6    5    7                                                       
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   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   47   48                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   29   36                                                  
CONECT   36   35   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   36   43   44   48                                             
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44    5   28                                                  
CONECT   48   42    3   28                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
[(1S,5R,6S,8R,9S,13S,16S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₃₆H₄₈N₂O₁₀

Average Mass

668.7840 Da

Monoisotopic Mass

668.33090 Da

IUPAC Name

[(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

[(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34C5C[C@H]6C(OC)C5[C@](O)(C[C@@H]6OC)[C@@](O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21?,23+,24+,27?,28?,29?,30?,32?,33+,34-,35+,36-/m1/s1

InChI Key

KFXVNXQXPRPLQA-UTAWNESASA-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

Species Name	Source	Reference
Aconitum barbatum	LOTUS Database	35616633
Aconitum laeve	LOTUS Database	35616633
Aconitum orientale	LOTUS Database	35616633
Aconitum pseudolaeve	LOTUS Database	35616633
Aconitum septentrionale	LOTUS Database	35616633
Aconitum umbrosum	LOTUS Database	35616633
Delphinium cashmerianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
2-pyrrolidone
Pyrrolidone
Piperidine
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Tertiary alcohol
Pyrrolidine
Pyrrole
Dicarboximide
Cyclic alcohol
Carboxylic acid imide
Tertiary aliphatic amine
Tertiary amine
Lactam
Carboxylic acid ester
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.54	ALOGPS
logP	-0.025	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.03 m³·mol⁻¹	ChemAxon
Polarizability	71.52 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

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

145994500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate (NP0176184)

MOL for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0176184 ([(1s,5r,6s,8r,9s,13s,16s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)