NP-MRD: Showing NP-Card for n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid (NP0157303)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-02 14:39:19 UTC

Updated at

2022-09-02 14:39:20 UTC

NP-MRD ID

NP0157303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid is found in Delphinium andersonii and Delphinium delavayi. N-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504462D          

 51 57  0  0  0  0            999 V2000
    0.8113   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    4.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    4.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    5.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    4.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    5.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -1.9935    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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
  5 48  1  0  0  0  0
 31 48  1  0  0  0  0
 43 49  1  0  0  0  0
  3 49  1  0  0  0  0
 31 49  1  0  0  0  0
 35 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
   -3.4786    0.2879    4.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -0.3674    3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4345    2.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -1.0668    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.9083    0.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9258   -1.8734    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.9569    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.3752    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.8740    2.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.3460    2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -2.9044    3.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -2.9665    4.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -2.4658    3.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.9032    2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.8361    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.2036    0.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.8129   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605   -0.9734    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.1300   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.2296   -2.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544    0.9034   -3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156    1.1861   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    1.6036   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    1.6470   -1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5566    2.5640   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    0.3864    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.5155    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    1.8741    0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4665    2.4289   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    3.7914   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.7295    0.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6345    0.1468    1.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4397   -0.9075    0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9738   -1.8363    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.5228   -0.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9487   -2.7047    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -3.8349   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -0.5890   -0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6224   -0.3373   -0.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7336   -0.3354    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.8283   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.0769   -2.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4867   -0.1491   -3.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -0.7756   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    1.3816   -2.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9171    1.8644   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.9005   -0.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2752    1.1236   -0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1296    1.7759   -1.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0351    3.1431   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    3.8206   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.1305    5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -0.0977    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.3906    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.2258    4.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -1.3881    4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -2.1484    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -0.6957    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -1.4837   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -2.8752    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -3.3010    4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -3.4163    5.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -2.5134    4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879   -1.5178    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.9733    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -0.8427   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    0.8167   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -0.7223   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    1.8421   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    0.1713   -4.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    1.1517   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323    3.5767   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    2.6410   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    2.1766   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    0.1553    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.6257   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.3976    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    1.3868    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    2.6359    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    4.1088   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    4.1770   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    4.2090    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.8954    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.6983    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.8742   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -4.7094    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -3.6771   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -3.9684   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.4676   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -0.9661    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214   -0.8919   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -1.8952   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.6296   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771   -0.7273   -5.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -1.8857   -4.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746   -0.2886   -5.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.9970   -3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    2.9109   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.7795   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.0234   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    1.7793    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    1.3814   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613    3.5137   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9757    4.9112   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    3.6835   -2.2667 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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 28  1  1
 31 47  1  0
 47 46  1  0
 46 45  1  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 49 48  1  0
 48 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 33 32  1  0
 32  3  1  0
 38  5  1  0
 15 10  1  0
 38 31  1  0
 32 31  1  0
 48 47  1  0
 42 45  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  6
 21 69  1  0
 21 70  1  0
 21 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  1
 30 80  1  0
 30 81  1  0
 30 82  1  0
 47100  1  6
 46 98  1  0
 46 99  1  0
 45 97  1  6
 49102  1  6
 51103  1  0
 51104  1  0
 51105  1  0
 48101  1  1
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  6
 44 94  1  0
 44 95  1  0
 44 96  1  0
 34 84  1  0
 35 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 32 83  1  1
M  END


  Mrv1533004251504462D          

 51 57  0  0  0  0            999 V2000
    0.8113   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    4.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    4.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    5.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    4.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    5.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -1.9935    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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
  5 48  1  0  0  0  0
 31 48  1  0  0  0  0
 43 49  1  0  0  0  0
  3 49  1  0  0  0  0
 31 49  1  0  0  0  0
 35 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3NC(=O)CC(C)C(=O)OC)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

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

> <INCHI_KEY>
VVIAIZXJXAAIDF-UHFFFAOYSA-N

> <FORMULA>
C38H54N2O11

> <MOLECULAR_WEIGHT>
714.853

> <EXACT_MASS>
714.372760567

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.91523533570991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(4-methoxy-3-methyl-4-oxobutanamido)benzoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.461743174333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.61272635221873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00260811953477

> <JCHEM_PKA_STRONGEST_BASIC>
9.666348327373605

> <JCHEM_POLAR_SURFACE_AREA>
162.32

> <JCHEM_REFRACTIVITY>
185.23689999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(4-methoxy-3-methyl-4-oxobutanamido)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.514  -6.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.072  -4.639   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      -0.026   0.698   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.883   2.030   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.179   3.399   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.360   3.474   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.012   4.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.550   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.384   5.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.679   7.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.141   7.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.307   6.064   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.231   6.138   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.936   7.507   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.102   8.802   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.474   7.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.179   8.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.345  10.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.717   9.025   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.550   7.730   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.422  10.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.960  10.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.835   2.248   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.518   3.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.364  -4.347   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.820   1.368   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.357   2.059   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.409  -4.861   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.798  -3.141   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.830  -3.479   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.446  -2.372   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.300  -3.721   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   48   49                                             
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   50                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   43                                             
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   34   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44   45   49                                             
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45    5   31                                                  
CONECT   49   43    3   31                                                  
CONECT   50   35   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
N-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidate	Generator
N-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidate	Generator

Chemical Formula

C₃₈H₅₄N₂O₁₁

Average Mass

714.8530 Da

Monoisotopic Mass

714.37276 Da

IUPAC Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(4-methoxy-3-methyl-4-oxobutanamido)benzoate

Traditional Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(4-methoxy-3-methyl-4-oxobutanamido)benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC(=O)C3=CC=CC=C3NC(=O)CC(C)C(=O)OC)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

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

InChI Key

VVIAIZXJXAAIDF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium andersonii	LOTUS Database	35616633
Delphinium delavayi	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
Acylaminobenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Anilide
Alkaloid or derivatives
Benzoyl
N-arylamide
Fatty acid ester
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Piperidine
Benzenoid
Vinylogous amide
Methyl ester
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Dialkyl ether
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
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	2.28	ALOGPS
logP	1.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.32 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.24 m³·mol⁻¹	ChemAxon
Polarizability	76.92 Å³	ChemAxon
Number of Rings	7	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 n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid (NP0157303)

MOL for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

3D MOL for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

3D SDF for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

3D-SDF for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

PDB for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

3D PDB for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

SMILES for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

INCHI for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

Structure for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)

3D Structure for NP0157303 (n-{2-[({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methoxy)carbonyl]phenyl}-4-methoxy-3-methyl-4-oxobutanimidic acid)