NP-MRD: Showing NP-Card for (1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0216693)

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Record Information

Version

2.0

Created at

2022-09-05 16:45:44 UTC

Updated at

2022-09-05 16:45:44 UTC

NP-MRD ID

NP0216693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate

Description

(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 3,4-dimethoxybenzoate 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,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate is found in Aconitum ferox. Based on a literature review very few articles have been published on (1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218452D          

 49 55  0  0  1  0            999 V2000
    0.8844   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -2.5328    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
   -0.0851    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5497    1.5126    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    2.3606    1.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.1416    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  1  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
    5.2866   -0.1365    0.0000 O   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
    5.5834   -1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -2.0517    0.0000 C   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
    3.2746   -1.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -3.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5351    0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462   -0.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    0.2461    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
    1.3586   -1.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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 16  1  1  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 34 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 45  1  6  0  0  0
 15 48  1  0  0  0  0
  5 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49  3  1  1  0  0  0
 15 49  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -3.7713   -2.7949   -2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.5008   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -1.1355   -1.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -0.2736   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0398    1.4620   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1235    2.5152   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4133    0.6036   -0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1149    0.7273    0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0002    1.7085    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    1.0403    2.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8352    1.9310    2.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.3222    3.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1266    0.1962    4.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    1.0301    5.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.9975    2.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2782   -5.1487    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
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 49100  1  6
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 30 84  1  1
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 29 83  1  6
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 27 80  1  0
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 12 66  1  6
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 11 65  1  0
  9 62  1  6
 10 63  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
M  END


  Mrv1652309052218452D          

 49 55  0  0  1  0            999 V2000
    0.8844   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -2.5328    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
   -0.0851    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5497    1.5126    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    2.3606    1.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.1416    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  1  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
    5.2866   -0.1365    0.0000 O   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
    5.5834   -1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -2.0517    0.0000 C   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
    3.2746   -1.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -3.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5351    0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462   -0.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    0.2461    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
    1.3586   -1.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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 16  1  1  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 34 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 45  1  6  0  0  0
 15 48  1  0  0  0  0
  5 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49  3  1  1  0  0  0
 15 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=C(OC)C(OC)=C5)[C@H]1[C@]4(C[C@H]3OC)OC(C)=O)[C@@H](C[C@@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27-,28+,29+,30+,31+,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
YVPYMQHYESYLIR-LQOPVHPFSA-N

> <FORMULA>
C36H51NO12

> <MOLECULAR_WEIGHT>
689.799

> <EXACT_MASS>
689.341126086

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.35184526917513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-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 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
-0.1682682373333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.504677074320067

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853312429229117

> <JCHEM_PKA_STRONGEST_BASIC>
10.054929722836778

> <JCHEM_POLAR_SURFACE_AREA>
151.68

> <JCHEM_REFRACTIVITY>
173.63399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-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 3,4-dimethoxybenzoate

> <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       1.651  -6.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.052  -4.728   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      -0.159   0.501   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.761   0.284   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.703   1.502   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.026   2.823   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.406   2.414   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.862   3.998   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.868  -0.255   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.422  -2.454   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.240  -3.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.040  -4.431   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.856  -5.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.396  -5.774   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.106  -7.142   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.465   1.760   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.901   2.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.818   4.232   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.274   1.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.564   2.838   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.937   2.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.020   0.602   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.393  -0.095   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.476  -1.633   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.729  -0.238   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.812  -1.776   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.185  -2.473   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.356   0.459   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.946  -3.480   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.732  -3.708   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   49  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   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   48   49                                             
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   30                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29   44                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   16   30                                                  
CONECT   30   29   18   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   34                                                       
CONECT   44   24   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   15    5                                                  
CONECT   49   44    3   15                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-(Acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₆H₅₁NO₁₂

Average Mass

689.7990 Da

Monoisotopic Mass

689.34113 Da

IUPAC Name

(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-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 3,4-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=C(OC)C(OC)=C5)[C@H]1[C@]4(C[C@H]3OC)OC(C)=O)[C@@H](C[C@@H]2O)OC

InChI Identifier

InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27-,28+,29+,30+,31+,33-,34+,35-,36-/m0/s1

InChI Key

YVPYMQHYESYLIR-LQOPVHPFSA-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 ferox	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
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Azepane
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Secondary alcohol
Carboxylic acid ester
Tertiary amine
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Carboxylic acid derivative
Organooxygen compound
Amine
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
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	-0.17	ChemAxon
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	151.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.63 m³·mol⁻¹	ChemAxon
Polarizability	73.35 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

162892382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0216693)

MOL for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D MOL for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D SDF for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

PDB for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D PDB for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

SMILES for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

INCHI for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

Structure for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D Structure for NP0216693 ((1s,2s,3s,4r,5r,6r,8s,9r,10r,13r,14s,16r,17s,18s)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)