NP-MRD: Showing NP-Card for [8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0283968)

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Record Information

Version

2.0

Created at

2022-09-09 11:28:01 UTC

Updated at

2022-09-09 11:28:02 UTC

NP-MRD ID

NP0283968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description

[8-Ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate 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. [8-Ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514282D          

 54 61  0  0  0  0            999 V2000
    3.8736    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -0.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    3.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    2.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  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
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 19 52  1  0  0  0  0
 23 52  1  0  0  0  0
 20 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -3.9614   -1.4108    3.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.5607    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9436   -0.1442   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    1.2140   -1.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5526    1.2851   -2.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272    1.8218   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    2.2954   -0.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7666    2.1442   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    0.7293   -1.2689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9007    0.7356    0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6469    1.9929    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560    1.7831    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    2.5029    2.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    3.4229    2.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    2.2433    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083    3.2210    4.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.2048   -1.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3170   -0.6408   -0.3707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5270   -1.4490    0.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1756   -2.7630    0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -3.0846    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.5992   -0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4205   -2.8749    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.5742   -1.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5089   -2.6432   -1.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -3.8276   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -3.7343   -3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.5286   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -1.4432   -0.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2267    0.3713    4.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    1.2208    4.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    1.5259    3.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    0.9873    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    1.3216    1.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    2.6041    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.4448    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    2.8053   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    1.3836   -0.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9690    1.3097   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    0.5676    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -0.6468    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.5331   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.1352   -3.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    0.0621   -2.8461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7149   -0.5993   -3.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5867    1.2501   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    2.8643   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5008    0.3656   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.7417    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    2.7914    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    1.2245    3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    2.3737    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    3.6694    4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.7331    5.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    4.0532    4.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    0.2312    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.0309    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -2.3815    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -4.1058    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -2.9036    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -2.9653   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -1.4242   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8190   -4.7761   -4.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -3.4396   -4.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.4854   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -3.5004   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -2.9688    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.5549   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.8280    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.1225    5.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    1.6281    5.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    2.1841    3.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4240    3.0428    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    3.5546   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944    1.2005   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100    1.9172   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.8529   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466    0.2957   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    0.4089   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -1.0446   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.8248   -3.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.8289   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    1.1581   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.9813   -5.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.3298   -5.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.8172   -4.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 31 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 12  4  1  0
 26 19  1  0
 41 36  1  0
 48 42  1  0
 24  4  1  0
 13  9  1  0
 19 52  1  6
 31 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  1
  8 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  1
 10 67  1  0
 10 68  1  0
 11 69  1  6
 12 70  1  1
 13 71  1  1
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 18 76  1  0
 20 77  1  1
 21 78  1  1
 23 79  1  0
 23 80  1  0
 23 81  1  0
 25 82  1  0
 26 83  1  6
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 32 91  1  0
 32 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  6
 47100  1  0
 47101  1  0
 47102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 52107  1  6
 54108  1  0
 54109  1  0
 54110  1  0
M  END


  Mrv1533004241514282D          

 54 61  0  0  0  0            999 V2000
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    3.6776    4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -0.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    3.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    2.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  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
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 19 52  1  0  0  0  0
 23 52  1  0  0  0  0
 20 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC12CC(OC)C3CC(C1C3OC(=O)CC)C13C4C(OC)C2(O)C1N(CC)CC4(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC3OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H56N2O11/c1-8-30(45)54-32-24-18-25-31(32)39(53-10-3,19-27(24)49-5)41(48)34(51-7)33-38(16-15-28(50-6)40(25,33)37(41)42(9-2)20-38)21-52-36(47)23-13-11-12-14-26(23)43-29(44)17-22(4)35(43)46/h11-14,22,24-25,27-28,31-34,37,48H,8-10,15-21H2,1-7H3

> <INCHI_KEY>
ZBCYJHCFJNSGND-UHFFFAOYSA-N

> <FORMULA>
C41H56N2O11

> <MOLECULAR_WEIGHT>
752.902

> <EXACT_MASS>
752.388410631

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.20011207465129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.0166623533333325

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.060148543526456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.276893871562674

> <JCHEM_PKA_STRONGEST_BASIC>
10.011259207559341

> <JCHEM_POLAR_SURFACE_AREA>
150.36999999999998

> <JCHEM_REFRACTIVITY>
194.1362

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.231   9.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.865   7.610   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.264   6.056   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.209   4.092   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.705   3.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.541   0.359   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.852  -0.647   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.341  -0.116   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.092  -2.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.251  -3.323   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.215   0.761   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.338  -0.368   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.924  -0.404   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.934   0.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.494  -1.866   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.697  -3.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.440  -4.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.980  -4.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.777  -3.246   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.034  -1.897   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -5.831  -0.580   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -7.365  -0.450   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.716  -1.300   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.716   1.050   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.398   1.847   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.268   3.381   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.233   0.840   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.933   1.983   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.642   6.345   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.609   7.415   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.986   6.360   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.577   5.087   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.060   5.407   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.110  -0.688   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.955  -2.178   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12   47                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   11   20   46   52                                             
CONECT   20   19   21   53                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   42   52                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   34   41                                                  
CONECT   41   40                                                            
CONECT   42   23   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   19   47                                                  
CONECT   47   46    4   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   19   23                                                  
CONECT   53   20   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Value	Source
[8-Ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator
[8-Ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₄₁H₅₆N₂O₁₁

Average Mass

752.9020 Da

Monoisotopic Mass

752.38841 Da

IUPAC Name

[8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

[8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CCOC12CC(OC)C3CC(C1C3OC(=O)CC)C13C4C(OC)C2(O)C1N(CC)CC4(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC3OC

InChI Identifier

InChI=1S/C41H56N2O11/c1-8-30(45)54-32-24-18-25-31(32)39(53-10-3,19-27(24)49-5)41(48)34(51-7)33-38(16-15-28(50-6)40(25,33)37(41)42(9-2)20-38)21-52-36(47)23-13-11-12-14-26(23)43-29(44)17-22(4)35(43)46/h11-14,22,24-25,27-28,31-34,37,48H,8-10,15-21H2,1-7H3

InChI Key

ZBCYJHCFJNSGND-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Quinolidine
Benzoate ester
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Piperidine
Pyrrolidone
2-pyrrolidone
Benzenoid
Cyclic alcohol
Pyrrolidine
Pyrrole
Carboxylic acid imide
Tertiary alcohol
Dicarboximide
Lactam
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Dialkyl ether
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	3.23	ALOGPS
logP	2.02	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	150.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.14 m³·mol⁻¹	ChemAxon
Polarizability	81.2 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0283968)

MOL for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0283968 ([8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-(propanoyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)