NP-MRD: Showing NP-Card for 4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid (NP0213439)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 12:25:38 UTC

Updated at

2022-09-05 12:25:38 UTC

NP-MRD ID

NP0213439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

4-Ethoxy-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic 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. 4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid is found in Aconitum leucostomum. Based on a literature review very few articles have been published on 4-ethoxy-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214252D          

 51 57  0  0  1  0            999 V2000
    1.0953   -6.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -5.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -4.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -3.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -2.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -0.5072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6562   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9769   -2.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4740    0.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7855    0.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3945    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4198    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.5827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8376   -0.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4207    0.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -1.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9913   -1.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5947   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -1.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6721   -1.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0857   -2.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5674   -2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -3.4606    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 21 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 38 35  1  1  0  0  0
 21 38  1  0  0  0  0
 27 38  1  0  0  0  0
 33 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  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
 27 47  1  0  0  0  0
 48 47  1  1  0  0  0
 39 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          2D

105111  0  0  0  0  0  0  0  0999 V2000
    4.2294    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    3.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -2.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -3.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -7.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -7.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -6.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -3.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    4.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    7.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    5.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    4.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    4.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3707   -0.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567   -1.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775   -6.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -8.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -8.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -4.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -5.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -4.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -4.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -2.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    2.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    1.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    3.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -2.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -1.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    4.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    4.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    3.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    4.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545    5.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    3.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    4.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    1.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    3.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    3.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135    1.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    3.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    1.0707    0.0000 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 24  1  6
 27 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 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 33 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 16 11  1  0
 38 21  1  0
 32 21  1  0
 38 27  1  0
 28 27  1  0
 48 47  1  0
 42 45  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  9 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  1
 26 73  1  0
 26 74  1  0
 26 75  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
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  6
 44 94  1  0
 44 95  1  0
 44 96  1  0
 34 84  1  0
 35 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  1
 28 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
M  END


  Mrv1652309052214252D          

 51 57  0  0  1  0            999 V2000
    1.0953   -6.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -5.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -4.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -3.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -2.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -0.5072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6562   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9769   -2.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4740    0.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7855    0.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3945    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4198    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.5827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8376   -0.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4207    0.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -1.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9913   -1.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5947   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -1.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6721   -1.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0857   -2.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5674   -2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -3.4606    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 21 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 38 35  1  1  0  0  0
 21 38  1  0  0  0  0
 27 38  1  0  0  0  0
 33 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  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
 27 47  1  0  0  0  0
 48 47  1  1  0  0  0
 39 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>
NP0213439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCC(O)=NC1=CC=CC=C1C(=O)OC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]13)[C@H]4N(CC)C2

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

> <INCHI_KEY>
WBFCHBFKXWETKA-VQDIFMFFSA-N

> <FORMULA>
C38H54N2O11

> <MOLECULAR_WEIGHT>
714.853

> <EXACT_MASS>
714.372760567

> <ALOGPS_LOGP>
2.25

> <ALOGPS_LOGS>
-4.18

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

$$$$

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       2.045 -12.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.937 -11.052   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.553 -10.377   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.446  -8.840   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.723  -7.979   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.938  -8.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.045  -6.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.429  -5.954   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.706  -6.815   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.537  -4.417   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.921  -3.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.198  -4.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.582  -3.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.689  -2.392   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.412  -1.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.028  -2.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.751  -1.345   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.858   0.191   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.367  -2.020   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.017  -1.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.688  -0.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.225  -2.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.273  -3.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.801  -3.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.690  -4.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.074  -6.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.388  -1.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.618   0.377   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.333   1.299   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.066   3.193   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.128   4.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.762   0.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.735   0.372   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.336   1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.747   0.493   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.650   1.965   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.159   2.744   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.214  -1.088   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.164  -0.647   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.252   0.547   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.746  -0.738   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.548  -2.096   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.184  -2.206   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.489  -1.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.599  -3.457   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.710  -4.186   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.660  -2.769   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.855  -2.157   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.627  -3.791   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.526  -5.255   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.653  -6.460   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32   38                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   38   47                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   21                                                       
CONECT   33   28   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   21   27                                                  
CONECT   39   33   40   41   48                                             
CONECT   40   39                                                            
CONECT   41   39   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   27   48                                                  
CONECT   48   47   39   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

Value	Source
4-Ethoxy-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidate	Generator

Chemical Formula

C₃₈H₅₄N₂O₁₁

Average Mass

714.8530 Da

Monoisotopic Mass

714.37276 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCC(O)=NC1=CC=CC=C1C(=O)OC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]13)[C@H]4N(CC)C2

InChI Identifier

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

InChI Key

WBFCHBFKXWETKA-VQDIFMFFSA-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 leucostomum	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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
1,2-diol
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Ether
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

162972006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid (NP0213439)

MOL for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

3D MOL for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

3D SDF for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

3D-SDF for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

PDB for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

3D PDB for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

SMILES for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

INCHI for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

Structure for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)

3D Structure for NP0213439 (4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid)