NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0152577)

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Record Information

Version

2.0

Created at

2022-09-02 09:05:26 UTC

Updated at

2022-09-02 09:05:27 UTC

NP-MRD ID

NP0152577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-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,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-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 balfourii. Based on a literature review very few articles have been published on (1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-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


  Mrv1652309022211052D          

 47 53  0  0  1  0            999 V2000
   -1.5729   -3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -2.5300    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
   -1.1178    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    2.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -1.0188    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  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  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
   -1.1165   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -2.1411    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
   -2.6579   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    3.2386    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8343   -0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7606   -1.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0501    1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    3.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    2.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
 14  3  1  1  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  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 22  1  6  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 38 47  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -5.4514   -0.3365    2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.5458    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.0516    1.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.1526    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    0.1232   -1.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3612    1.2288   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.9928   -2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355    1.9752   -3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    0.1042   -1.1150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9001    1.3303   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    2.3249   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5259    0.8591    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4141   -0.3251    1.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0924   -1.0541   -0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6714   -2.4654    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -3.6780    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -2.3841   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -1.1375   -2.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5895   -1.1485   -2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.3754   -0.2612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1416   -2.3266    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -1.9624    1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7088   -0.5519    2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.0244    3.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.0912    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    0.5763    1.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7257    1.7043   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3236   -0.2154   -2.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0755   -0.3283   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8780   -1.1402   -2.4148 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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 23 24  1  0
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 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 34 33  1  0
 33 30  1  0
 30 29  1  0
 29 26  1  0
 26 27  1  0
 27 28  1  0
 30 31  1  6
 31 32  1  0
 15 16  1  6
 16 19  1  0
 19 20  1  0
 20 21  1  0
 16 17  1  0
 17 18  1  0
 14  3  1  0
 33 22  1  0
 20  5  1  0
 15  9  1  0
 26 24  1  0
 30 13  1  0
 47 38  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  4 53  1  0
  4 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  6
 10 61  1  6
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  1
 14 66  1  1
 22 75  1  6
 23 76  1  0
 23 77  1  0
 25 78  1  0
 34 89  1  6
 39 90  1  0
 40 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 33 88  1  6
 29 83  1  0
 29 84  1  0
 26 79  1  1
 28 80  1  0
 28 81  1  0
 28 82  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 16 67  1  6
 19 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
M  END


  Mrv1652309022211052D          

 47 53  0  0  1  0            999 V2000
   -1.5729   -3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -2.5300    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
   -1.1178    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    2.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -1.0188    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  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  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
   -1.1165   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -2.1411    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
   -2.6579   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    3.2386    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8343   -0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7606   -1.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0501    1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    3.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    2.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
 14  3  1  1  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  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 22  1  6  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 38 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152577

> <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@H](C[C@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H51NO11/c1-9-36-16-32(17-40-2)22(37)13-23(43-5)35-19-14-33(39)24(44-6)15-34(46-8,26(29(35)36)27(45-7)28(32)35)25(19)30(33)47-31(38)18-10-11-20(41-3)21(12-18)42-4/h10-12,19,22-30,37,39H,9,13-17H2,1-8H3/t19-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
MVUNOMFCCVPVGZ-NRJUAHOSSA-N

> <FORMULA>
C35H51NO11

> <MOLECULAR_WEIGHT>
661.789

> <EXACT_MASS>
661.346211466

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.88427118348847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.03373285599999763

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.50468514137021

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853582453580199

> <JCHEM_PKA_STRONGEST_BASIC>
10.173406802623404

> <JCHEM_POLAR_SURFACE_AREA>
134.61

> <JCHEM_REFRACTIVITY>
169.23369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-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                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.936  -5.738   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.668  -4.723   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      -2.087   2.298   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.724   3.743   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.255   3.909   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      -2.183  -2.040   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.936  -1.902   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      -1.464  -0.914   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.084  -2.905   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.624  -3.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.119   0.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.467  -0.851   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.961  -1.927   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.659   0.968   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.967   2.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.730   1.187   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.045   2.104   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.493  -0.287   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.157  -0.429   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.114  -1.696   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.500  -1.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.890  -1.400   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.286  -3.027   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.380  -4.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.767   0.123   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.798   1.598   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.827   3.222   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.643   4.589   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.893   5.934   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.183   4.566   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.973   5.888   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.512   5.865   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.263   4.521   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.802   4.498   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.553   3.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.473   3.198   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.223   1.854   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.434   0.531   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.933   3.221   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   20                                             
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   30                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14    9   16   22                                             
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19    5   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   13   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   22   34                                                  
CONECT   34   33   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   38                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₅₁NO₁₁

Average Mass

661.7890 Da

Monoisotopic Mass

661.34621 Da

IUPAC Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-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@H](C[C@H]2O)OC

InChI Identifier

InChI=1S/C35H51NO11/c1-9-36-16-32(17-40-2)22(37)13-23(43-5)35-19-14-33(39)24(44-6)15-34(46-8,26(29(35)36)27(45-7)28(32)35)25(19)30(33)47-31(38)18-10-11-20(41-3)21(12-18)42-4/h10-12,19,22-30,37,39H,9,13-17H2,1-8H3/t19-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1

InChI Key

MVUNOMFCCVPVGZ-NRJUAHOSSA-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 balfourii	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
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	2.13	ALOGPS
logP	0.034	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.61 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.23 m³·mol⁻¹	ChemAxon
Polarizability	71.88 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

163099921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0152577)

MOL for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D MOL for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D SDF for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

PDB for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D PDB for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

SMILES for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

INCHI for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

Structure for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D Structure for NP0152577 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)