NP-MRD: Showing NP-Card for (2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid (NP0154968)

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Record Information

Version

2.0

Created at

2022-09-02 11:57:15 UTC

Updated at

2022-09-02 11:57:15 UTC

NP-MRD ID

NP0154968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

Description

(2S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid 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. Based on a literature review very few articles have been published on (2S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213572D          

 55 61  0  0  1  0            999 V2000
    6.8013    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    3.9923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4367    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    2.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    1.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1448    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9773    1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9743    0.3242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0365   -0.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1944    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -0.0259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5487   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2902   -1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1436    0.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4244   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1052    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    1.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    1.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8340    2.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6967    0.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0817    1.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.0444    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 12 11  1  6  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 21  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 11  1  1  0  0  0
 24 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 25 55  1  0  0  0  0
M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
    5.6603    2.9134   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    3.1687   -1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229    2.4684   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075    2.8561   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    1.2710    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496   -0.0011   -0.4336 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4526    0.2048   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -0.2717   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702    0.7142   -2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923   -1.3579   -1.9811 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -2.4068   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -3.1036   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655   -4.1123    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -4.4611    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -3.7826    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -2.7744   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -2.0561   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -1.1357   -1.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -2.3622   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.0158   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.6402   -0.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8057    0.3397   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.4587   -1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.8897   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9855    2.3556    0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    3.7107    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.7893   -0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7832    0.5173    1.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4885    0.2414    1.6972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    0.8763    2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.3884    4.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.3801    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0431   -1.5666    0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0320   -2.3399   -0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3832   -0.5914   -0.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1315   -0.3895    0.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7612   -1.6604    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.4300    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    1.7293    1.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7281    1.7000    1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601    2.6646    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    2.1672    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7021    2.3923   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.1243   -0.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2531    0.1346   -0.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5056    0.9932   -0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6675    0.3251   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4966    0.4657   -2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7927   -0.7935   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7996    0.8443    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5284    1.1931   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -2.7829   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -4.6335    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -5.2520    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -4.0536    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.8402   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -2.1356   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.7887   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -0.2008   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    1.1237   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.2868   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.7956   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    4.2028   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    4.0879    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    4.0680    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9899   -3.9064    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022213572D          

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   -2.1982    1.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6967    0.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2609    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2596    1.0444    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
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  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 31 32  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 11  1  1  0  0  0
 24 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N(CC)C[C@]2(COC(=O)C1=CC=CC=C1N=C(O)[C@@H](C)CC(O)=N)CC[C@@H]3OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37?,38-,39+,40-,41+/m0/s1

> <INCHI_KEY>
AZHOXLAQVUZTSD-IHNDNOTPSA-N

> <FORMULA>
C41H59N3O11

> <MOLECULAR_WEIGHT>
769.933

> <EXACT_MASS>
769.414959732

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
83.6023596034629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
-2.483215715589314

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.952704202867047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1830741478401139

> <JCHEM_PKA_STRONGEST_BASIC>
12.623789602871575

> <JCHEM_POLAR_SURFACE_AREA>
200.66

> <JCHEM_REFRACTIVITY>
212.1844

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

> <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      12.696   9.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.809   8.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.535   7.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.148   8.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.648   5.916   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.034   5.246   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.374   5.051   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.487   3.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.271   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.604   4.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.146   3.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.291   2.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.285   0.605   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.401  -0.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.802   0.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.918   1.313   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.430   1.016   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.928  -0.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.794  -0.048   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.491  -1.422   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.431  -0.840   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.142  -2.353   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.307  -3.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.477   0.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   0.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.526  -1.026   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.533  -2.204   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.017  -1.934   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.493  -0.486   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.025  -3.112   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.549  -4.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.557  -5.738   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.959  -5.467   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.483  -4.019   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.491  -2.842   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.015  -1.393   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.531  -1.123   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.523  -2.301   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.055   0.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.063   1.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.571   0.595   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.095   2.043   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -6.611   2.313   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -4.103   3.221   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.842   1.471   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.365   2.967   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.938   3.274   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.290   4.773   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.168   5.828   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.417   2.139   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.900   1.272   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.753   2.706   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       6.087   4.210   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.556   4.672   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.218   1.950   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20   21   51                                             
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   50                                                  
CONECT   25   24   26   45   55                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   25   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   11   24   51                                             
CONECT   51   50   19   52                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   25                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidate	Generator

Chemical Formula

C₄₁H₅₉N₃O₁₁

Average Mass

769.9330 Da

Monoisotopic Mass

769.41496 Da

IUPAC Name

(2S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N(CC)C[C@]2(COC(=O)C1=CC=CC=C1N=C(O)[C@@H](C)CC(O)=N)CC[C@@H]3OC

InChI Identifier

InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37?,38-,39+,40-,41+/m0/s1

InChI Key

AZHOXLAQVUZTSD-IHNDNOTPSA-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

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
Quinolidine
Benzoate ester
Alkaloid or derivatives
Anilide
Benzoic acid or derivatives
N-arylamide
Benzoyl
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
Piperidine
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous amide
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	-2.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	12.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	200.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	212.18 m³·mol⁻¹	ChemAxon
Polarizability	83.6 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

10187245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577033

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid (NP0154968)

MOL for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D MOL for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D SDF for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D-SDF for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

PDB for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D PDB for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

SMILES for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

INCHI for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

Structure for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D Structure for NP0154968 ((2s)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)