NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0146503)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 01:55:04 UTC

Updated at

2022-09-02 01:55:04 UTC

NP-MRD ID

NP0146503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

Chasmaconitine belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum ferox, Aconitum forrestii, Aconitum karakolicum, Aconitum kongboense and Aconitum liljestrandii. (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate was first documented in 2013 (PMID: 24380280). Based on a literature review a small amount of articles have been published on Chasmaconitine (PMID: 34581046) (PMID: 26615865).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203552D          

 44 50  0  0  1  0            999 V2000
    0.7406   -3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -2.4841    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  2  0  0  0  0  0  0  0  0  0
   -0.0283    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.8266    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  2  0  0  0  0  0  0  0  0  0
    2.4073    1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    5.2882   -0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5719   -1.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -2.1031    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  1  0  0  0  0  0  0  0  0  0
    3.2511   -2.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3962    0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5119   -1.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 15  1  6  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 43 40  1  6  0  0  0
  5 43  1  0  0  0  0
 14 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44  3  1  1  0  0  0
 14 44  1  0  0  0  0
M  END

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
   -4.5061   -2.4964    1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -1.8985    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -0.9773    0.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.1865    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.3117   -0.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8349    2.5911    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    3.7019   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    4.8758    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    1.2095   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.7975   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -0.5024   -1.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4813   -1.3303   -1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -2.5534   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.0582   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1934   -0.0689   -1.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1160   -1.4638   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.7664   -1.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2177   -2.5073   -2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -2.5170   -0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875   -3.0756   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -4.4645   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -1.7181    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.3313    0.6631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6085    0.5088    1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.3086    2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.2506    3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.6393    3.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.2561   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0977   -0.3848   -1.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3356   -0.2553   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.4584   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.9577   -2.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    0.6828   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    1.4020   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.6119   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.0967   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    0.3649    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    0.1665    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.1436    1.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9921    1.3000    0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5524    1.8285    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    2.9091    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    1.3017   -0.3382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5820   -0.9082    0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5149   -3.5828    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -2.3622    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.9533    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -2.7257    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -1.4069    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.0835    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.5063    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    2.7032    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    2.5623    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    5.7577   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    4.8080    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    4.9761    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639    0.3821   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.1477   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.6186   -3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.4881   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.0308   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -3.0976   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -3.2051   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -2.5087   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    0.6561   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -2.2376   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -1.4532   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.1842   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -3.3931   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -4.9186    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -4.8059   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -4.9194   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -1.7776    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -2.2736    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    1.0149    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    1.1796    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.3063    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    1.3390   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.1200   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    1.8074   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    2.1753   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    1.2447    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311   -0.0262    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -0.3908    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.3905    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    1.9360    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    3.7652    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.6878    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    3.3115    3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    2.1396   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.9241    0.1595 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
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 11  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 29 28  1  0
 28 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 39 44  1  0
 44  3  1  0
 43  5  1  0
 43 14  1  0
 44 14  1  0
 28 15  1  0
 19 17  1  0
 38 33  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 13 62  1  0
 13 63  1  0
 13 64  1  0
 15 65  1  6
 16 66  1  0
 16 67  1  0
 18 68  1  0
 29 79  1  6
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 28 78  1  1
 22 73  1  0
 22 74  1  0
 19 69  1  6
 21 70  1  0
 21 71  1  0
 21 72  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 39 85  1  1
 40 86  1  6
 42 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  6
 44 91  1  6
M  END


  Mrv1652309022203552D          

 44 50  0  0  1  0            999 V2000
    0.7406   -3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -2.4841    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  2  0  0  0  0  0  0  0  0  0
   -0.0283    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.8266    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  2  0  0  0  0  0  0  0  0  0
    2.4073    1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    5.2882   -0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5719   -1.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -2.1031    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  1  0  0  0  0  0  0  0  0  0
    3.2511   -2.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3962    0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5119   -1.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 15  1  6  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 43 40  1  6  0  0  0
  5 43  1  0  0  0  0
 14 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44  3  1  1  0  0  0
 14 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1

> <INCHI_KEY>
SENAVQJHBYGFIW-QXJVXYSCSA-N

> <FORMULA>
C34H47NO9

> <MOLECULAR_WEIGHT>
613.748

> <EXACT_MASS>
613.325082097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.864883109109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.4506793669999998

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864079581753192

> <JCHEM_PKA_STRONGEST_BASIC>
10.378197736856407

> <JCHEM_POLAR_SURFACE_AREA>
112.99000000000002

> <JCHEM_REFRACTIVITY>
159.23569999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.382  -6.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.993  -4.637   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      -0.053   0.681   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.851   2.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.075   3.410   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       4.494   2.434   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.971   4.004   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  O   UNK     0       9.871  -0.178   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.401  -2.503   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.119  -3.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.069  -4.418   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.885  -5.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.425  -5.760   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.135  -7.128   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.206   1.646   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.537   2.607   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.381   4.139   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.942   1.976   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.191   2.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.596   2.246   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.752   0.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.503  -0.187   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.098   0.444   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.955  -3.426   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.715  -3.531   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   43                                             
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   43   44                                             
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   28   39                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   15   29                                                  
CONECT   29   28   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   23   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40    5   14                                                  
CONECT   44   39    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₇NO₉

Average Mass

613.7480 Da

Monoisotopic Mass

613.32508 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1

InChI Key

SENAVQJHBYGFIW-QXJVXYSCSA-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 ferox	LOTUS Database	35616633
Aconitum forrestii	LOTUS Database	35616633
Aconitum karakolicum	LOTUS Database	35616633
Aconitum kongboense	LOTUS Database	35616633
Aconitum liljestrandii	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
Monocyclic benzene moiety
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.77	ALOGPS
logS	-4.6	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028037

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

101600179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie CY, Huang S, Chen L, Gao F, Zhou XL: [Diterpenoid alkaloids from roots of Aconitum kongboense]. Zhongguo Zhong Yao Za Zhi. 2021 Sep;46(17):4424-4432. doi: 10.19540/j.cnki.cjcmm.20210622.201. [PubMed:34581046 ]
Shyaula SL, Tamang T, Ghouri N, Adhikari A, Marasini S, Bajracharya GB, Manandhar MD, Choudhary MI: Antileishmanial diterpenoid alkaloids from Aconitum spicatum (Bruhl) Stapf. Nat Prod Res. 2016 Nov;30(22):2590-2593. doi: 10.1080/14786419.2015.1114941. Epub 2015 Nov 30. [PubMed:26615865 ]
Yuan M, Ma XX, Yang SD, Zhou ZH, Yang ZY: [Chemical constituents of Aconitum bulleyanum]. Zhong Yao Cai. 2013 Jun;36(6):938-40. [PubMed:24380280 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0146503)

MOL for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0146503 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)