NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate (NP0296650)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 06:21:40 UTC

Updated at

2022-09-10 06:21:40 UTC

NP-MRD ID

NP0296650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate

Description

Liaconitine B 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)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate is found in Aconitum episcopale. Based on a literature review very few articles have been published on liaconitine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208212D          

 53 60  0  0  1  0            999 V2000
    0.9227   -3.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -2.6055    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
   -0.0560    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.6814    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
    2.5889    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    2.1153    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
    5.3192   -0.2801    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
    5.5465   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -2.2706    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
    3.3433   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -5.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -4.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.7966    0.0000 C   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
    4.5356    0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    2.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -0.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.1236    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
    0.6403   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -1.9890    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  2  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  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
 23 35  1  0  0  0  0
 35 15  1  6  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 52 49  1  6  0  0  0
  5 52  1  0  0  0  0
 14 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53  3  1  1  0  0  0
 14 53  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -4.7194   -1.7459    2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -1.2829    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -2.3600    1.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -3.1847    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -3.5187   -0.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5029   -3.4996   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -4.3823   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5754   -4.4214   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -5.0197   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -5.3068    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -4.3167    1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2324   -4.4465    2.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -5.0958    3.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -2.9477    0.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8209   -2.5173    0.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385   -2.5588    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -1.2529    1.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5237   -1.5337    2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.2157    2.6168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    0.6817    3.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.6224    4.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.3747    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.1347    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0533    0.9580   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    2.0946   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    2.2013    0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2035   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    3.0962   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    4.1309   -3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    5.2747   -3.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    6.2591   -4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    7.4625   -3.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    5.3603   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    4.3371   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.1320   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4652   -0.8514    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8441    0.4674    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    0.7753   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.2082   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    2.1306   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    2.3240   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    3.5649   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    4.6752   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    5.9510   -1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    6.1668   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    4.5342   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560    3.2464   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -0.7314    0.4808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4919   -1.3787   -0.9004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6930   -0.9030   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.1210   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.8504   -0.7231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4089   -1.9413    1.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6782   -1.6675    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -2.7637    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.0627    3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.7155    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.6065    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -2.6885    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -4.1118    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -3.6742   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -2.4857   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -3.4352   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -4.7463   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841   -5.1137   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -5.7413   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -6.2996    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -4.7206    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -6.1106    2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -5.2233    4.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -4.5854    3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -3.2255   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -3.4195    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -2.5471    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -2.2855    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.7664    3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.3449    4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.3672    4.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    1.0012    4.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.3451    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    1.4868    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.1937   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    4.0376   -4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    8.2593   -4.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    7.8500   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    7.2846   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    6.2466   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    4.4067   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -1.0665   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.6006   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.4311   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    3.6664   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971    5.6487   -3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    5.8655   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    7.2484   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    5.3933   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    3.1190    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.0167    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -0.9654   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    0.2139   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    0.7345   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.8404   -3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -3.3526   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -1.6503    2.3518 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  2  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 18  1  1
 17 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 36 35  1  0
 35 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 23 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 48 53  1  0
 53  3  1  0
 52  5  1  0
 52 14  1  0
 53 14  1  0
 35 15  1  0
 34 27  1  0
 19 17  1  0
 47 40  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  6 61  1  0
  6 62  1  0
  8 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  1
 13 69  1  0
 13 70  1  0
 13 71  1  0
 15 72  1  6
 16 73  1  0
 16 74  1  0
 18 75  1  0
 36 90  1  6
 41 91  1  0
 42 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  0
 35 89  1  6
 22 80  1  0
 22 81  1  0
 19 76  1  1
 21 77  1  0
 21 78  1  0
 21 79  1  0
 28 82  1  0
 29 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 48 98  1  1
 49 99  1  6
 51100  1  0
 51101  1  0
 51102  1  0
 52103  1  6
 53104  1  1
M  END


  Mrv1652309102208212D          

 53 60  0  0  1  0            999 V2000
    0.9227   -3.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -2.6055    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
   -0.0560    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.6814    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
    2.5889    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    2.1153    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
    5.3192   -0.2801    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
    5.5465   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -2.2706    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
    3.3433   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -5.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -4.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.7966    0.0000 C   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
    4.5356    0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    2.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -0.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.1236    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
    0.6403   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -1.9890    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  2  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  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
 23 35  1  0  0  0  0
 35 15  1  6  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 52 49  1  6  0  0  0
  5 52  1  0  0  0  0
 14 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53  3  1  1  0  0  0
 14 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27-,28+,29+,30-,31+,32+,33-,34-,35-,38+,39+,40-,41+/m1/s1

> <INCHI_KEY>
SIMJMGSWMMIKTI-IZCFLPNWSA-N

> <FORMULA>
C41H51NO11

> <MOLECULAR_WEIGHT>
733.855

> <EXACT_MASS>
733.346211466

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.70299011551826

> <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)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-8-yl 4-methoxybenzoate

> <JCHEM_LOGP>
2.9834970773333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.863579227187401

> <JCHEM_PKA_STRONGEST_BASIC>
10.19907736511562

> <JCHEM_POLAR_SURFACE_AREA>
131.45000000000002

> <JCHEM_REFRACTIVITY>
193.7951999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-8-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.722  -6.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.215  -4.864   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      -0.105   0.562   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.447   2.096   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.687   3.139   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       4.833   2.246   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.503   3.949   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       9.929  -0.523   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      10.354  -2.696   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.864  -4.239   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       6.241  -4.363   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.046  -5.741   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.586  -5.733   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.283  -7.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.060  -8.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.297  -9.746   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.757  -9.754   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.994 -11.092   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.454 -11.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.980  -8.425   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.743  -7.087   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.466   1.835   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.916   2.594   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.980   4.133   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.217   1.769   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.581   2.483   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.882   1.659   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.818   0.120   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.119  -0.705   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.483   0.009   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.454  -0.594   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.153   0.231   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.195  -3.703   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.492  -3.713   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   53  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   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   52                                             
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   52   53                                             
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   36                                             
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   35   48                                             
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   23   15   36                                                  
CONECT   36   35   17   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47                                                       
CONECT   47   46   40                                                       
CONECT   48   23   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49    5   14                                                  
CONECT   53   48    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₁NO₁₁

Average Mass

733.8550 Da

Monoisotopic Mass

733.34621 Da

IUPAC Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-14-en-8-yl 4-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27-,28+,29+,30-,31+,32+,33-,34-,35-,38+,39+,40-,41+/m1/s1

InChI Key

SIMJMGSWMMIKTI-IZCFLPNWSA-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 episcopale	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
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Methoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
Azepane
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Ether
Azacycle
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen 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
logP	2.98	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.45 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.8 m³·mol⁻¹	ChemAxon
Polarizability	78.7 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041041

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

100987532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate (NP0296650)

MOL for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

3D MOL for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

3D SDF for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

3D-SDF for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

PDB for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

3D PDB for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

SMILES for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

INCHI for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

Structure for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)

3D Structure for NP0296650 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-8-yl 4-methoxybenzoate)