NP-MRD: Showing NP-Card for n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid (NP0205339)

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Record Information

Version

2.0

Created at

2022-09-05 01:13:46 UTC

Updated at

2022-09-05 01:13:47 UTC

NP-MRD ID

NP0205339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Septentrionine 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. n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid is found in Aconitum barbatum and Aconitum septentrionale. n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid was first documented in 1983 (PMID: 17405023). Based on a literature review very few articles have been published on Septentrionine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203132D          

 51 57  0  0  1  0            999 V2000
   -0.4692    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -2.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792   -3.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5656   -2.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2986    0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5495    0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4334    0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5388   -0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7045   -2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -2.9469    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  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  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 34  1  1  0  0  0
  5 37  1  0  0  0  0
 30 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 30 47  1  0  0  0  0
 48 47  1  1  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    0.0485    0.7434   -3.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    1.1343   -2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.0313   -1.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.5987   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -1.2478    0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3585   -0.9685    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -1.5525   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -1.5002   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.8733    0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -2.1788   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -3.0033   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -3.7049   -2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -3.6128   -2.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918   -2.8043   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -2.0383   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.2193   -0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -0.4602    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    0.7277    1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -0.7637    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -0.3234    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5862    1.1369    2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    1.6829    3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981    1.9869    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647    3.3890    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -2.7593    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -3.2794   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.2320   -0.7843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0119   -2.1557   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -2.7333   -2.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -0.9494   -0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2251    0.1805   -1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0538    1.3244   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6518    2.5198   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.8043    0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1660    1.3080    2.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    2.1225    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -0.7093    0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2950    1.6612    0.7329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7528    2.6596    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    3.2535    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.2740   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    1.3650   -0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6205    2.1347   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1600    2.2124   -1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931    0.1643    0.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8150   -1.0165   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.8368    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7788    0.4727    1.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2766    0.4101    1.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9131    1.5250    2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    1.1659    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.2035   -4.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.5547   -3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    1.5655   -4.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    1.7434   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.7029   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    0.2384   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -1.2879   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.4806    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.0839    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -3.0860   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -4.3305   -3.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -4.2006   -3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -2.7088   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    1.3091    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   -0.2345    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7497   -1.8562    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.6059    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339   -0.8135    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    3.7485    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753    3.6639    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    3.8841    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -3.1644   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -3.0547    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -4.1088   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -3.6893    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.7228   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -3.8258   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -2.7134   -4.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -2.3053   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    0.2716   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    3.3063   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.1863    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    2.9754    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.6307    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    2.6052    3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7516    2.6319    3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    3.8982    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    2.6218   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    3.2160    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    1.0440   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    2.6852   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094    1.2345   -2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453    2.8785   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741   -0.1388    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -1.9363    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -1.1079   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -1.6683    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.3400    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.5348    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    0.7229    4.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    2.0048    3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262    0.3416    2.7550 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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 17 18  1  0
 17 19  1  0
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 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 27  1  6
 30 47  1  0
 47 46  1  0
 46 45  1  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 49 48  1  0
 48 38  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 38 39  1  1
 39 40  1  0
 38 32  1  0
 32 33  1  6
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 34 35  1  0
 35 36  1  0
 34 37  1  0
 32 31  1  0
 31  3  1  0
 37  5  1  0
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 37 30  1  0
 31 30  1  0
 48 47  1  0
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  1 52  1  0
  1 53  1  0
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  2 55  1  0
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  4 57  1  0
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 20 69  1  0
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 24 71  1  0
 24 72  1  0
 25 73  1  0
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 26 76  1  0
 27 77  1  6
 29 78  1  0
 29 79  1  0
 29 80  1  0
 47100  1  1
 46 98  1  0
 46 99  1  0
 45 97  1  1
 49102  1  1
 51103  1  0
 51104  1  0
 51105  1  0
 48101  1  1
 41 91  1  0
 41 92  1  0
 42 93  1  6
 44 94  1  0
 44 95  1  0
 44 96  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 33 82  1  0
 34 83  1  6
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  1
 31 81  1  6
M  END


  Mrv1652309052203132D          

 51 57  0  0  1  0            999 V2000
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   -0.5444    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -2.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1792   -3.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5656   -2.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2986    0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5495    0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4334    0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5388   -0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7045   -2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -2.9469    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  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  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 34  1  1  0  0  0
  5 37  1  0  0  0  0
 30 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 30 47  1  0  0  0  0
 48 47  1  1  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
PXDSODACKDGKHO-MOEGOFPBSA-N

> <FORMULA>
C38H54N2O11

> <MOLECULAR_WEIGHT>
714.853

> <EXACT_MASS>
714.372760567

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.38176462735896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.0931973459736601

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.281025393887248

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.933706915156813

> <JCHEM_PKA_STRONGEST_BASIC>
10.049250633767736

> <JCHEM_POLAR_SURFACE_AREA>
154.80999999999997

> <JCHEM_REFRACTIVITY>
186.16869999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.876   3.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.016   1.546   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.066  -3.725   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.805  -5.149   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.343  -5.218   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.172  -3.920   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.053  -6.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.223  -7.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.933  -9.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.471  -9.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.300  -8.021   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.591  -6.654   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.420  -5.356   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.959  -5.425   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.668  -6.792   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.788  -4.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.078  -2.761   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.907  -1.463   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.446  -1.532   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.198  -0.096   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.027   1.202   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.923  -5.413   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.611  -7.017   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.424   1.708   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.026   0.317   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.704   0.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.542   1.284   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.854   2.273   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.472  -1.123   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.801  -1.989   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.915  -4.519   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.348  -5.501   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25   37                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   37   47                                             
CONECT   31   30    3   32                                                  
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34    5   30                                                  
CONECT   38   32   39   41   48                                             
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   30   48                                                  
CONECT   48   47   38   49                                                  
CONECT   49   48   45   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₄N₂O₁₁

Average Mass

714.8530 Da

Monoisotopic Mass

714.37276 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14

InChI Identifier

InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1

InChI Key

PXDSODACKDGKHO-MOEGOFPBSA-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 barbatum	LOTUS Database	35616633
Aconitum septentrionale	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
Acylaminobenzoic acid or derivatives
Quinolidine
Benzoate ester
Alkaloid or derivatives
Anilide
Benzoic acid or derivatives
Benzoyl
N-arylamide
Fatty acid ester
Azepane
Fatty acid methyl ester
Piperidine
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Vinylogous amide
Methyl ester
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Azacycle
Dialkyl ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diterpenoid (CHEBI:9114 )

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	-1.1	ChemAxon
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	186.17 m³·mol⁻¹	ChemAxon
Polarizability	77.38 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

C00001662

Chemspider ID

390356

KEGG Compound ID

C08706

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

De-Quan Y, Das BC: Alkaloids of Aconitum barbatum. Planta Med. 1983 Oct;49(10):85-9. doi: 10.1055/s-2007-969821. [PubMed:17405023 ]
LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid (NP0205339)

MOL for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

3D MOL for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

3D SDF for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

3D-SDF for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

PDB for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

3D PDB for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

SMILES for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

INCHI for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

Structure for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)

3D Structure for NP0205339 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,13s,16s,17r,18s)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-4-oxobutanimidic acid)