NP-MRD: Showing NP-Card for 19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol (NP0281287)

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Record Information

Version

2.0

Created at

2022-09-09 07:32:46 UTC

Updated at

2022-09-09 07:32:46 UTC

NP-MRD ID

NP0281287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol

Description

19,20,21,25-Tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]Hexatriaconta-3(36),4,6,9,11,18(33),19,21,24,26,31,34-dodecaen-6-ol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol is found in Thalictrum isopyroides. 19,20,21,25-Tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]Hexatriaconta-3(36),4,6,9,11,18(33),19,21,24,26,31,34-dodecaen-6-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518272D          

 47 53  0  0  0  0            999 V2000
    9.3374    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8897    1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3834   -1.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5468   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6585   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -3.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -2.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2528   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   -4.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -1.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955    0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203   -3.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0636   -3.5591    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  2  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  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  5 43  2  0  0  0  0
 10 43  1  0  0  0  0
 39 44  2  0  0  0  0
 24 44  1  0  0  0  0
 29 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 19 46  1  0  0  0  0
 17 47  2  0  0  0  0
 12 47  1  0  0  0  0
M  END

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
    1.4128    3.3816    2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    2.4870    2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.0760    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.6265    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    2.2551   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    1.3605   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    0.8349   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.1723    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    0.7722    0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.3852    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    0.9250   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9404    3.2594   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    0.5844    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159    1.1716   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    0.7241   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -0.3713    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904   -0.7241    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -0.1606    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.9052    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -0.5785    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -1.3578    2.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3262   -1.2338    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.1989    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.3525    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -3.0467   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -3.5705   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -3.4474    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -2.7610    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -4.2238   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -3.1928   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -1.9438   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.0770   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -1.5574   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -2.8080   -2.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -3.6489   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8608    0.3732   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    1.2007   -3.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0248    2.5803   -3.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    3.4050   -3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    3.0415   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    2.9355   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -1.1118    3.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -1.6131    5.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -1.7786    4.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -1.9758    2.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    3.6978    3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3470   -0.1853   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023    0.1025    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4395   -0.8430    2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1914   -2.8148    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 71  1  0
 37 72  1  0
 28 67  1  0
 29 68  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 47 89  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
M  END


  Mrv1533004191518272D          

 47 53  0  0  0  0            999 V2000
    9.3374    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8897    1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3834   -1.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5468   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6585   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -3.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -2.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2528   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   -4.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -1.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955    0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203   -3.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0636   -3.5591    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  2  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  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  5 43  2  0  0  0  0
 10 43  1  0  0  0  0
 39 44  2  0  0  0  0
 24 44  1  0  0  0  0
 29 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 19 46  1  0  0  0  0
 17 47  2  0  0  0  0
 12 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C=C1OC1=C4C(CC5=CC=C(OC6=CC(CC3N(C)CC2)=CC=C6O)C=C5)N(C)CCC4=C(OC)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-32(42-3)33-21-27(24)28(39)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(43-4)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3

> <INCHI_KEY>
FTJWFYHGYQHIHS-UHFFFAOYSA-N

> <FORMULA>
C38H42N2O7

> <MOLECULAR_WEIGHT>
638.761

> <EXACT_MASS>
638.2992017

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.20030496081071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24(32),25,27(31),34-dodecaen-6-ol

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.608949042438329

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.865994034180764

> <JCHEM_PKA_STRONGEST_BASIC>
8.163185905800193

> <JCHEM_POLAR_SURFACE_AREA>
82.09000000000002

> <JCHEM_REFRACTIVITY>
182.09549999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24(32),25,27(31),34-dodecaen-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      17.430   4.817   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.594   3.524   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.296   2.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.849   2.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.606   0.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.177   0.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.993  -0.610   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      21.249  -1.954   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      22.060  -3.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.687  -2.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.896  -3.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.234  -5.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.095  -4.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.618  -4.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.287  -5.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.863  -5.354   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.272  -7.126   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.809  -7.894   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.225  -7.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.545  -5.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.511  -4.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.998  -5.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.696  -3.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.173  -1.826   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.629  -2.109   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.139  -3.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.577  -0.962   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.051   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.570   0.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.762   2.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.536   3.302   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.116   2.706   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.191   2.965   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.401   4.491   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.186   5.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.401   2.008   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.822   2.603   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.017   4.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.230   0.444   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.852   0.374   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.418   0.839   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.229  -0.494   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.813  -0.639   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.719  -0.227   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.611  -6.582   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.683  -7.733   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.785  -6.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    5   10                                                  
CONECT   44   39   24   29                                                  
CONECT   45   22   46                                                       
CONECT   46   45   19                                                       
CONECT   47   17   12                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₇

Average Mass

638.7610 Da

Monoisotopic Mass

638.29920 Da

IUPAC Name

19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24(32),25,27(31),34-dodecaen-6-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C=C1OC1=C4C(CC5=CC=C(OC6=CC(CC3N(C)CC2)=CC=C6O)C=C5)N(C)CCC4=C(OC)C(OC)=C1OC

InChI Identifier

InChI=1S/C38H42N2O7/c1-39-15-13-24-20-32(42-3)33-21-27(24)28(39)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(43-4)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3

InChI Key

FTJWFYHGYQHIHS-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
Thalictrum isopyroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Oxyneolignan skeleton
Tannin
Diaryl ether
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.27	ALOGPS
logP	5.61	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	182.1 m³·mol⁻¹	ChemAxon
Polarizability	69.2 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	No	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

75051851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol (NP0281287)

MOL for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

3D MOL for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

3D SDF for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

3D-SDF for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

PDB for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

3D PDB for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

SMILES for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

INCHI for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

Structure for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)

3D Structure for NP0281287 (19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-6-ol)