NP-MRD: Showing NP-Card for (1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (NP0329291)

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Record Information

Version

2.0

Created at

2022-09-12 13:32:57 UTC

Updated at

2022-09-12 13:32:57 UTC

NP-MRD ID

NP0329291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Description

(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-16-yl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position. (1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is found in Delphinium elatum. Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-16-yl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215332D          

 50 58  0  0  1  0            999 V2000
   -1.3293    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1767   -1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -3.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -4.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -3.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -5.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -5.5589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4399   -6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -5.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9432   -2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.0585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6765   -0.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2563    0.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2746    1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.0680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0546    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5464   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.3647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5312   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6049   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9194   -1.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7101   -2.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.2565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6417    0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.1495    0.0000 C   0  0  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29  3  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 41  1  1  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 50 47  1  1  0  0  0
  5 50  1  0  0  0  0
 28 50  1  0  0  0  0
M  END

     RDKit          3D

 98106  0  0  0  0  0  0  0  0999 V2000
   -1.5313    1.1239   -3.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    0.8008   -2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.4346   -1.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.1143   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.8733    0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9847   -0.7052    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.7761    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -0.9945   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.6002    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.3982    3.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -0.2385    4.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678   -0.2788    3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -0.4801    2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -0.6399    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -0.8312    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -2.0059   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -3.1913   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -1.7302   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -0.3573   -2.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8184    0.5502   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    0.1641   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.3130   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.2646   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -3.0097   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.1498   -0.8643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0640   -1.9447   -2.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -2.6895   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.9109   -0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156    0.3828   -0.8723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4105    1.3608    0.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016    2.6425   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    3.4239    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    2.5614    1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    1.4985    0.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7605    2.0673   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    1.1914   -0.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1002    1.8543   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    1.9966   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -0.1006    0.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9706   -1.1349   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -0.9797    0.6835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7972   -2.0668    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.2418    1.4985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7073    0.1486    1.5621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2811    1.3114    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177    1.0314    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    0.7944    1.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7427    1.0267    2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    1.7388    3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.6916    0.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1082    1.9150   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.2126   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.3858   -4.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    1.7177   -3.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.0274   -3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.0763   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.3258   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.3714    3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -0.0799    5.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -0.1486    4.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -0.5166    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900   -2.5007   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -1.7521   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -0.3874   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    1.1736   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -0.0632   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.2076   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -2.8697    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -2.2782   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.1647    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -3.9599   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -2.8443   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.5182   -4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -3.7887   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.5550   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    0.4146   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    4.1221    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    3.9970    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    2.4174   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    3.0239    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570    0.9536   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962    2.5287   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876    2.6114   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711    1.0199   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   -0.5066   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -2.1279   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -0.9830   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -1.7881    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.1390    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363   -0.7310    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.5652    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.3543    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.9508    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.2907    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.8896    4.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.7138    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    1.1540    3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.3311    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  1
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 10 11  1  0
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 50  5  1  0
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 23 68  1  0
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 27 74  1  0
 27 75  1  0
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 49 95  1  0
 49 96  1  0
 49 97  1  0
 32 77  1  0
 32 78  1  0
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 35 80  1  0
 36 81  1  6
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 38 84  1  0
 39 85  1  1
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 44 90  1  1
 46 91  1  0
 46 92  1  0
 46 93  1  0
 29 76  1  6
 10 58  1  0
 11 59  1  0
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 13 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  6
 20 65  1  0
 20 66  1  0
 20 67  1  0
M  END


  Mrv1652309122215332D          

 50 58  0  0  1  0            999 V2000
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   -0.7293   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1767   -1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -3.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -4.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5074   -5.5589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4399   -6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -5.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9432   -2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.0585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6765   -0.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2563    0.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2746    1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.0680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0546    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5464   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.3647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5312   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6049   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9194   -1.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7101   -2.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.2565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6417    0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.1495    0.0000 C   0  0  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29  3  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 41  1  1  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 50 47  1  1  0  0  0
  5 50  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(CC[C@H](OC)[C@]34[C@@H]2[C@H](OC)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)[C@@H]14)OC(=O)C1=CC=CC=C1N1C(=O)C[C@H](C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N2O11/c1-7-38-17-33(50-31(42)20-10-8-9-11-22(20)39-25(40)14-19(2)30(39)41)13-12-24(45-4)36-28(33)29(47-6)37(32(36)38)35(48-18-49-37)16-23(44-3)21-15-34(36,43)27(35)26(21)46-5/h8-11,19,21,23-24,26-29,32,43H,7,12-18H2,1-6H3/t19-,21+,23-,24-,26-,27-,28+,29-,32-,33+,34-,35+,36+,37+/m0/s1

> <INCHI_KEY>
KTRGHLZBDIJZLQ-KIDVIXTCSA-N

> <FORMULA>
C37H48N2O11

> <MOLECULAR_WEIGHT>
696.794

> <EXACT_MASS>
696.325810374

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.77375273412238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <JCHEM_LOGP>
0.7077825323333317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.060366029646673

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836843855354402

> <JCHEM_PKA_STRONGEST_BASIC>
8.703356938747337

> <JCHEM_POLAR_SURFACE_AREA>
142.53

> <JCHEM_REFRACTIVITY>
174.29889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.481   2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.181   1.689   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.292  -0.011   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.361  -1.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.714  -2.813   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.197  -3.536   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.756  -5.024   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.179  -6.572   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.209  -5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.199  -4.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.716  -4.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.243  -5.973   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.253  -7.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.736  -6.886   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.747  -8.066   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.211  -7.959   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.031  -6.898   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.634  -9.387   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.814 -10.377   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.688 -11.974   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.120  -9.560   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.482 -10.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.240  -4.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.272  -4.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.237  -3.578   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.627  -5.018   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.715  -6.754   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.844  -1.976   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.263  -0.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.345   0.273   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.379   1.891   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.788   2.520   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.749   1.338   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.098  -0.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.702   0.074   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.859  -1.006   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.487  -0.755   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.687   0.305   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.301  -2.547   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.725  -3.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.358  -2.730   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.996  -4.246   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.255  -1.722   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.450  -3.119   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.925  -4.109   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.528  -4.318   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.456  -0.479   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.198   0.383   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.858   0.653   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.594  -2.146   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   41   50                                             
CONECT   29   28    3   30                                                  
CONECT   30   29   31   34   47                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   28   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   30   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47    5   28                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-Ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docosan-16-yl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid	Generator

Chemical Formula

C₃₇H₄₈N₂O₁₁

Average Mass

696.7940 Da

Monoisotopic Mass

696.32581 Da

IUPAC Name

(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(CC[C@H](OC)[C@]34[C@@H]2[C@H](OC)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)[C@@H]14)OC(=O)C1=CC=CC=C1N1C(=O)C[C@H](C)C1=O

InChI Identifier

InChI=1S/C37H48N2O11/c1-7-38-17-33(50-31(42)20-10-8-9-11-22(20)39-25(40)14-19(2)30(39)41)13-12-24(45-4)36-28(33)29(47-6)37(32(36)38)35(48-18-49-37)16-23(44-3)21-15-34(36,43)27(35)26(21)46-5/h8-11,19,21,23-24,26-29,32,43H,7,12-18H2,1-6H3/t19-,21+,23-,24-,26-,27-,28+,29-,32-,33+,34-,35+,36+,37+/m0/s1

InChI Key

KTRGHLZBDIJZLQ-KIDVIXTCSA-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 elatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Lappaconitine-type diterpenoid alkaloids

Alternative Parents

Substituents

Lappaconitine-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Piperidine
Pyrrolidone
2-pyrrolidone
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide, n-substituted
Tertiary alcohol
Carboxylic acid imide
Pyrrolidine
Meta-dioxolane
Cyclic alcohol
Dicarboximide
Pyrrole
Carboxylic acid ester
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Dialkyl ether
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
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	0.71	ChemAxon
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.3 m³·mol⁻¹	ChemAxon
Polarizability	71.77 Å³	ChemAxon
Number of Rings	9	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

162944941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (NP0329291)

MOL for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D MOL for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D SDF for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D-SDF for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

PDB for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D PDB for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

SMILES for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

INCHI for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

Structure for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D Structure for NP0329291 ((1r,2s,3s,4s,5r,6s,8r,12s,13s,16s,19s,20r,21s)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-16-yl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)