NP-MRD: Showing NP-Card for (5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate (NP0164889)

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Record Information

Version

2.0

Created at

2022-09-02 23:51:52 UTC

Updated at

2022-09-02 23:51:52 UTC

NP-MRD ID

NP0164889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate

Description

(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-14-en-4-yl 4-methoxybenzoate 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. (5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate is found in Aconitum episcopale. Based on a literature review very few articles have been published on (5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-14-en-4-yl 4-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201512D          

 53 60  0  0  1  0            999 V2000
    0.8401   -3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -2.5440    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  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    1.7547    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    2.5784    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  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
    5.2312    0.0689    0.0000 O   0  0  0  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
    4.6456    0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    5.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    2.5967    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
    3.2528   -2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -3.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -5.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -6.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -4.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -3.9206    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
    4.7071   -1.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5196   -1.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   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
    0.5477   -1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.9607    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  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
  5 52  1  0  0  0  0
 14 52  1  0  0  0  0
 48 53  1  0  0  0  0
  3 53  1  0  0  0  0
 14 53  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -4.4823   -0.4376   -3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.7503   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3446   -3.8876    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8911   -2.2838   -0.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6117   -1.0749   -1.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9660   -0.3005    0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0427   -2.7320    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8266    0.4862    0.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7258    1.8077    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    2.5409   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0618    0.8319   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8072    0.3927   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4367    1.1134    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    2.8543    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    2.6904   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    2.0376   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    2.4731   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7585    1.3117   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706   -1.3783   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -1.2183   -0.7214 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  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 11  1  6
 14 40  1  0
 40 39  1  0
 39 37  1  0
 37 38  1  1
 37 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  2  0
 42 41  1  0
 41 21  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 21 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 16 15  1  0
 15  3  1  0
 20  5  1  0
 20 14  1  0
 15 14  1  0
 41 40  1  0
 32 25  1  0
 34 37  1  0
 53 46  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  6 61  1  0
  6 62  1  0
  8 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  6
 13 69  1  0
 13 70  1  0
 13 71  1  0
 40 95  1  6
 39 93  1  0
 39 94  1  0
 38 92  1  0
 42 97  1  1
 47 98  1  0
 48 99  1  0
 51100  1  0
 51101  1  0
 51102  1  0
 52103  1  0
 53104  1  0
 41 96  1  6
 33 86  1  0
 33 87  1  0
 34 88  1  1
 36 89  1  0
 36 90  1  0
 36 91  1  0
 26 79  1  0
 27 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 16 73  1  6
 17 74  1  1
 19 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  1
 15 72  1  6
M  END


  Mrv1652309032201512D          

 53 60  0  0  1  0            999 V2000
    0.8401   -3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -2.5440    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  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    1.7547    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    2.5784    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  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
    5.2312    0.0689    0.0000 O   0  0  0  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
    4.6456    0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    5.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    2.5967    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
    3.2528   -2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -3.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -5.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -6.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -4.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -3.9206    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
    4.7071   -1.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5196   -1.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   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
    0.5477   -1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.9607    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  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
  5 52  1  0  0  0  0
 14 52  1  0  0  0  0
 48 53  1  0  0  0  0
  3 53  1  0  0  0  0
 14 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C=CC(OC)C34C5C[C@@]6(O)C(OC(=O)C7=CC=C(OC)C=C7)C5[C@@](C[C@@H]6OC)(OC(=O)C5=CC=C(OC)C=C5)C(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27?,28?,29-,30?,31?,32?,33?,34?,35?,38?,39-,40+,41?/m0/s1

> <INCHI_KEY>
SIMJMGSWMMIKTI-OAPGPWPUSA-N

> <FORMULA>
C41H51NO11

> <MOLECULAR_WEIGHT>
733.855

> <EXACT_MASS>
733.346211466

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.50883454027176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.9834970773333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.863579227187401

> <JCHEM_PKA_STRONGEST_BASIC>
10.19907736511562

> <JCHEM_POLAR_SURFACE_AREA>
131.45000000000002

> <JCHEM_REFRACTIVITY>
193.7951999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-4-yl 4-methoxybenzoate

> <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       1.568  -6.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.171  -4.749   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      -0.092   0.577   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.796   1.992   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.055   3.275   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  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.813   2.269   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.441   3.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.765   0.129   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.672   1.553   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.021   2.455   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.403   1.774   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.920   3.992   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.539   4.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.438   6.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.719   7.065   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.618   8.602   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.898   9.457   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.100   6.384   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.201   4.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.072  -4.449   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.026  -5.707   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.554  -5.515   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.428  -7.127   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.358  -8.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.761  -9.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.233  -9.965   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.635 -11.384   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.565 -12.612   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.302  -8.738   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.900  -7.318   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.303  -2.653   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.072  -4.046   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.022  -3.562   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.633  -3.660   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   53  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   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   52                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   52   53                                             
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   45                                             
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   23                                                       
CONECT   31   19   15   32                                                  
CONECT   32   31   33   44   48                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   36                                                       
CONECT   44   32   45                                                       
CONECT   45   44   17   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   32   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49    5   14                                                  
CONECT   53   48    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
(5S,6S,8R)-11-Ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-14-en-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₄₁H₅₁NO₁₁

Average Mass

733.8550 Da

Monoisotopic Mass

733.34621 Da

IUPAC Name

(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-4-yl 4-methoxybenzoate

Traditional Name

(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C=CC(OC)C34C5C[C@@]6(O)C(OC(=O)C7=CC=C(OC)C=C7)C5[C@@](C[C@@H]6OC)(OC(=O)C5=CC=C(OC)C=C5)C(C(OC)C23)C14

InChI Identifier

InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27?,28?,29-,30?,31?,32?,33?,34?,35?,38?,39-,40+,41?/m0/s1

InChI Key

SIMJMGSWMMIKTI-OAPGPWPUSA-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 episcopale	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
P-methoxybenzoic acid or derivatives
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Azepane
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
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
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	3.7	ALOGPS
logP	2.98	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.45 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.8 m³·mol⁻¹	ChemAxon
Polarizability	77.51 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4477412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318984

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate (NP0164889)

MOL for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D MOL for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D SDF for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D-SDF for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

PDB for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D PDB for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

SMILES for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

INCHI for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

Structure for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D Structure for NP0164889 ((5s,6s,8r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)