NP-MRD: Showing NP-Card for (1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0279653)

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Record Information

Version

2.0

Created at

2022-09-09 05:07:17 UTC

Updated at

2022-09-09 05:07:17 UTC

NP-MRD ID

NP0279653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-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,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum variegatum. Based on a literature review very few articles have been published on (1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207072D          

 49 55  0  0  1  0            999 V2000
   -0.4680   -3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1318    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    1.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.0270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1624    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    4.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7402   -1.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -2.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0227   -1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8164   -0.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4468   -1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6478   -1.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -0.5867    0.0000 O   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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  1  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    2.8106   -2.9170    3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.6920    3.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -1.1296    2.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.5374    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.3842    0.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7216    0.3523   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.7797    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2383   -1.9429    0.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4563   -0.9222    1.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2028    0.3547    0.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3454    1.5978    1.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5194    1.7484    2.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    3.0423    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.8260    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.8018    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9169    2.3332    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    3.4328    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    3.9482    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    3.9952   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    0.3491    0.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3305    0.2142    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -0.5061    0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6546    0.1326    0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -1.9515    0.7111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1428   -2.5608   -0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3004    3.1099   -4.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    4.4436   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1971    5.0755   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    3.7460   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9049   -1.9494    3.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9673   -0.6218   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1308   -2.1842    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7690    5.8811   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    3.5272   -1.2801 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
  5  9  1  0
  9 10  1  0
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 11 12  1  0
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 25 26  1  0
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 40 41  1  0
 41 42  1  0
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 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 40 39  1  0
 39 34  1  0
 34 35  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 32  1  0
 32 33  1  0
 32 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  1
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 16 17  1  0
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 14  3  1  0
 39 25  1  0
 20  5  1  0
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 29 27  1  0
 34 13  1  0
 49 44  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  4 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
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  9 62  1  6
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 25 79  1  6
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 49 98  1  0
 39 92  1  6
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 37 90  1  0
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 32 87  1  6
 33 88  1  0
 29 83  1  1
 31 84  1  0
 31 85  1  0
 31 86  1  0
 16 69  1  6
 19 73  1  0
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 20 75  1  6
 23 76  1  0
 23 77  1  0
 23 78  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
M  END


  Mrv1652309092207072D          

 49 55  0  0  1  0            999 V2000
   -0.4680   -3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1318    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    1.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.0270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1624    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    4.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7402   -1.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -2.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0227   -1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8164   -0.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4468   -1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6478   -1.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -0.5867    0.0000 O   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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  1  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0279653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)C3C(OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2OC(C)=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21?,22-,23+,24?,25+,26?,27?,28?,29+,30?,31+,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
RIPYIJVYDYCPKW-QHBDMXCISA-N

> <FORMULA>
C36H49NO12

> <MOLECULAR_WEIGHT>
687.783

> <EXACT_MASS>
687.325476022

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.58191485289625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_LOGP>
-0.10209497666666756

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.250630177215289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.539583729978624

> <JCHEM_PKA_STRONGEST_BASIC>
10.047840833371893

> <JCHEM_POLAR_SURFACE_AREA>
159.52

> <JCHEM_REFRACTIVITY>
170.9562

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.874  -6.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.193  -4.751   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.171  -2.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.510  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.359   0.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.113   2.316   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.991   3.636   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.308   5.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.721   0.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.538  -1.173   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.109  -2.188   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.805  -2.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.225  -1.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.020  -1.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.176  -0.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.659   0.968   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.967   2.178   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.730   1.187   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.903   2.287   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.798   1.598   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.788   3.273   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.606   4.655   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.146   4.637   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.851   5.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.312   6.014   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.557   7.356   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.341   8.681   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.881   8.664   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.636   7.322   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.767   0.123   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.890  -1.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.248  -3.059   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.702  -4.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.680  -5.706   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.182  -4.769   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.500  -1.549   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.642  -2.673   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.493  -0.287   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.124  -0.478   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.247  -1.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.464  -0.914   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.834  -2.281   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.234  -3.618   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.119   0.216   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.467  -0.851   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.943  -2.202   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.565  -2.352   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.209  -3.751   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.455  -1.095   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   31                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14    9   16   41                                             
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   38                                             
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   16   31                                                  
CONECT   31   30   13   32   36                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   18   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   15   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-Bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₆H₄₉NO₁₂

Average Mass

687.7830 Da

Monoisotopic Mass

687.32548 Da

IUPAC Name

(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)C3C(OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2OC(C)=O)OC

InChI Identifier

InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21?,22-,23+,24?,25+,26?,27?,28?,29+,30?,31+,33+,34-,35+,36-/m1/s1

InChI Key

RIPYIJVYDYCPKW-QHBDMXCISA-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 variegatum	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
Quinolidine
Benzoate ester
Alkaloid or derivatives
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
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	-0.1	ChemAxon
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	159.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.96 m³·mol⁻¹	ChemAxon
Polarizability	72.58 Å³	ChemAxon
Number of Rings	7	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

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

145994472

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,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0279653)

MOL for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0279653 ((1s,5r,6s,7s,8r,9r,13r,14r,16s)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)