NP-MRD: Showing NP-Card for 11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0234623)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 16:46:10 UTC

Updated at

2022-09-06 16:46:10 UTC

NP-MRD ID

NP0234623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

11-Ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum forrestii. 11-Ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505532D          

 42 48  0  0  0  0            999 V2000
    0.7354   -3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  5 39  1  0  0  0  0
 14 39  1  0  0  0  0
 35 40  1  0  0  0  0
  3 40  1  0  0  0  0
 14 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
   -4.8604    2.5467    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    2.4189    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.0601    0.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.3043    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -1.0125   -0.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3035   -1.2389   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.2068   -1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640   -1.4009   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -2.1916    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.6825    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.4151    2.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9569   -1.6974    3.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.1445    4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -0.7592    0.9775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3206   -1.1706    1.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086   -0.6802    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.1727    2.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7715    1.2929    1.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1392    1.5975    1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    2.3562    2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.8267    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.8550   -0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8122    1.1090   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.5834    0.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9437   -0.8376    0.7574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0390   -0.2978    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -1.0452   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.2731   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.4967   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972   -1.3457   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.8939   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    0.4439   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    0.9099   -3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    0.0911   -3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    1.3035   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082    0.8337   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.1256   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7947    0.1491   -1.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8595   -0.1142   -2.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.3746   -3.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -1.0478   -0.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9335    0.7458    0.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9984    1.6034    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    2.6538    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    3.3982    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    3.0179    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.9045    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    0.9351   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    0.1175    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.5419   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -2.3131   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4591   -1.3574   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -2.4393   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -0.6735   -3.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -3.0482   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799   -1.8106    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -3.3470    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -3.1833    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.7854    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.4274    5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -1.6193    4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -0.0478    4.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.2673    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    0.0110    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.5949    3.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.4553    2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.7925    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.8942    3.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.3663    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    2.5142    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    2.5038    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    2.5717    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    2.0435   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -1.2276   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.9389    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -2.4105   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -1.5504   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -0.5782   -4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -0.5337   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5175    0.7800   -3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    2.3616   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.4898   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.1699   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    0.7168   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.0466   -3.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.0331   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.4837   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.9934   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.1922    1.8958 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 11  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 25 24  1  0
 24 22  1  0
 22 23  1  6
 22 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  1  0
 22 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 37 42  1  0
 42  3  1  0
 41  5  1  0
 41 14  1  0
 42 14  1  0
 24 15  1  0
 18 17  1  0
 36 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  1
 13 60  1  0
 13 61  1  0
 13 62  1  0
 15 63  1  1
 16 64  1  0
 16 65  1  0
 17 66  1  1
 25 75  1  1
 30 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 24 74  1  6
 23 73  1  0
 21 71  1  0
 21 72  1  0
 18 67  1  1
 20 68  1  0
 20 69  1  0
 20 70  1  0
 37 83  1  6
 38 84  1  6
 40 85  1  0
 40 86  1  0
 40 87  1  0
 41 88  1  6
 42 89  1  1
M  END


  Mrv1533004201505532D          

 42 48  0  0  0  0            999 V2000
    0.7354   -3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  5 39  1  0  0  0  0
 14 39  1  0  0  0  0
 35 40  1  0  0  0  0
  3 40  1  0  0  0  0
 14 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC(=O)C7=CC=C(OC)C=C7)C5C(O)(CC6OC)C(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3

> <INCHI_KEY>
FMMJXXGCEYKVKQ-UHFFFAOYSA-N

> <FORMULA>
C33H47NO8

> <MOLECULAR_WEIGHT>
585.738

> <EXACT_MASS>
585.330167477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.47536260405947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.662970533

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.042860820232224

> <JCHEM_PKA_STRONGEST_BASIC>
10.236310603148251

> <JCHEM_POLAR_SURFACE_AREA>
95.92000000000003

> <JCHEM_REFRACTIVITY>
155.30549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.373  -6.252   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.978  -4.648   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.054   0.663   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.911   2.023   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.193   3.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.711   2.285   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.172   3.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.038  -4.366   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.526   1.433   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.911   2.217   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.924   3.757   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.238   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.578   2.194   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.905   1.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.892  -0.127   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.219  -0.908   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.206  -2.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.552  -0.885   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.225  -0.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.936  -3.472   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.721  -3.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.417  -2.428   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.138  -3.846   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   39   40                                             
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   35                                             
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   27                                                       
CONECT   35   20   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36    5   14                                                  
CONECT   40   35    3   14                                                  
CONECT   41   18   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
11-Ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 4-methoxybenzoic acid	Generator
11-Ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₃H₄₇NO₈

Average Mass

585.7380 Da

Monoisotopic Mass

585.33017 Da

IUPAC Name

11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)CCC(OC)C34C5CC6C(OC(=O)C7=CC=C(OC)C=C7)C5C(O)(CC6OC)C(C(OC)C23)C14

InChI Identifier

InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3

InChI Key

FMMJXXGCEYKVKQ-UHFFFAOYSA-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 forrestii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Fatty acid
Fatty acyl
Alkyl phosphate
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Phosphoric acid ester
Organic phosphoric acid derivative
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.57	ALOGPS
logP	1.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.31 m³·mol⁻¹	ChemAxon
Polarizability	64.48 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

13817025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0234623)

MOL for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0234623 (11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)