NP-MRD: Showing NP-Card for sanguilutine chloride (NP0030481)

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Record Information

Version

2.0

Created at

2021-06-19 21:49:26 UTC

Updated at

2021-06-29 23:58:28 UTC

NP-MRD ID

NP0030481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sanguilutine chloride

Provided By

JEOL Database JEOL Logo

Description

3,5,6,13,14-Pentamethoxy-9-methyl-9-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1,3,5,7,9,11,13,15,17-nonaen-9-ium chloride belongs to the class of organic compounds known as quaternary benzophenanthridine alkaloids. These are alkaloids containing a quaternary N-demethylbenzophenanthridine skeleton, where the nitrogen atom of the phenanthridine moiety is part of four bonds. sanguilutine chloride was first documented in 1999 (Marek, R., et al.). Based on a literature review very few articles have been published on 3,5,6,13,14-pentamethoxy-9-methyl-9-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1,3,5,7,9,11,13,15,17-nonaen-9-ium chloride.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123493D          

 54 56  0  0  0  0            999 V2000
    3.3933   -4.7880   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.3190   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.4407   -5.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -3.0633   -4.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1227   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.8575   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.0047   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.2991   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.5414   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.6921    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.0149    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.8969    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.5873    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.3226    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.2421    2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.5436    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.1308    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.7981    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.8798    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.2841   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.2125   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.4455   -2.5800 N   0  3  0  0  0  4  0  0  0  0  0  0
   -0.8200    0.7756   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.4400   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4641   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.9420   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -2.8978   -5.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.1461   -6.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.2998   -7.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    6.5960   -2.8666 Cl  0  5  0  0  0 15  0  0  0  0  0  0
    3.4236   -5.4155   -7.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.9576   -6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -5.4086   -5.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -3.5114   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -2.3507   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8936   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.3542    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.6516    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.4146    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.6986    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.9258    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    4.3312    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.6713    4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    2.0197    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.8218    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.8863    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.8213   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    0.6164   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.8408   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.1855   -3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6288   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.4455   -7.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -4.1449   -7.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.2009   -6.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
  5 25  2  0  0  0  0
 14 17  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 21  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
  3 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
  8  9  2  0  0  0  0
 27 28  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
  8 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 18 19  1  0  0  0  0
 10 13  2  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 13 40  1  0  0  0  0
 21 47  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
 26 51  1  0  0  0  0
  4 34  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
M  CHG  2  22   1  30  -1
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.3933   -4.7880   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.3190   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.4407   -5.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -3.0633   -4.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1227   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.8575   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.0047   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.2991   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.5414   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.6921    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.0149    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.8969    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.5873    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.3226    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.2421    2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.5436    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.1308    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.7981    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.8798    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.2841   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.2125   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.4455   -2.5800 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8200    0.7756   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.4400   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4641   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.9420   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -2.8978   -5.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.1461   -6.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.2998   -7.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    6.5960   -2.8666 Cl  0  0  0  0  0 15  0  0  0  0  0  0
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    4.3336   -2.3507   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8936   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.3542    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.6516    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.4146    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.6986    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.9258    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    4.3312    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.6713    4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    2.0197    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.8218    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.8863    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.8213   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    0.6164   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.8408   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.1855   -3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6288   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.4455   -7.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -4.1449   -7.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.2009   -6.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0
  5 25  2  0
 14 17  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
  3  4  2  0
  4  5  1  0
 17 20  1  0
 22 23  1  0
  3 27  1  0
 21 22  1  0
 22 24  2  0
  8  9  2  0
 27 28  1  0
  2  3  1  0
  9 10  1  0
 17 18  1  0
  8 24  1  0
 14 15  1  0
 24 25  1  0
 18 19  1  0
 10 13  2  0
 15 16  1  0
  5  6  1  0
  2  1  1  0
 13 14  1  0
 28 29  1  0
  6  7  2  0
 10 11  1  0
  7  8  1  0
 11 12  1  0
 13 40  1  0
 21 47  1  0
  6 35  1  0
  7 36  1  0
 26 51  1  0
  4 34  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
M  CHG  2  22   1  30  -1
M  END


  Mrv1652306192123493D          

 54 56  0  0  0  0            999 V2000
    3.3933   -4.7880   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.3190   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.4407   -5.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -3.0633   -4.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1227   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.8575   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.0047   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.2991   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.5414   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.6921    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.0149    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.8969    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.5873    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.3226    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.2421    2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.5436    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.1308    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.7981    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.8798    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.2841   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.2125   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.4455   -2.5800 N   0  3  0  0  0  4  0  0  0  0  0  0
   -0.8200    0.7756   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.4400   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4641   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.9420   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -2.8978   -5.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.1461   -6.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.2998   -7.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    6.5960   -2.8666 Cl  0  5  0  0  0 15  0  0  0  0  0  0
    3.4236   -5.4155   -7.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.9576   -6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -5.4086   -5.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -3.5114   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -2.3507   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8936   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.3542    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.6516    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.4146    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.6986    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.9258    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    4.3312    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.6713    4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    2.0197    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.8218    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.8863    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.8213   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    0.6164   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.8408   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.1855   -3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6288   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.4455   -7.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -4.1449   -7.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.2009   -6.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
  5 25  2  0  0  0  0
 14 17  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 21  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
  3 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
  8  9  2  0  0  0  0
 27 28  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
  8 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 18 19  1  0  0  0  0
 10 13  2  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 13 40  1  0  0  0  0
 21 47  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
 26 51  1  0  0  0  0
  4 34  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
M  CHG  2  22   1  30  -1
M  END
> <DATABASE_ID>
NP0030481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].[H]C1=C([H])C2=C3C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3=C([H])[N+](=C2C2=C1C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H24NO5.ClH/c1-24-12-16-21(19(27-4)11-20(28-5)23(16)29-6)14-8-7-13-9-17(25-2)18(26-3)10-15(13)22(14)24;/h7-12H,1-6H3;1H/q+1;/p-1

> <INCHI_KEY>
KJBKHTCSMPUQCR-UHFFFAOYSA-M

> <FORMULA>
C23H24ClNO5

> <MOLECULAR_WEIGHT>
429.9

> <EXACT_MASS>
429.1343006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.514335175168156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,13,14-pentamethoxy-9-methyl-9-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1,3,5,7,9,11(16),12,14,17-nonaen-9-ium chloride

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.9783199054717464

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208367549294522

> <JCHEM_POLAR_SURFACE_AREA>
50.03

> <JCHEM_REFRACTIVITY>
111.60059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,13,14-pentamethoxy-9-methyl-9-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1,3,5,7,9,11(16),12,14,17-nonaen-9-ium chloride

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.3933   -4.7880   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.3190   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.4407   -5.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -3.0633   -4.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1227   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.8575   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.0047   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.2991   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.5414   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.6921    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.0149    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.8969    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.5873    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.3226    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.2421    2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.5436    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.1308    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.7981    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.8798    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.2841   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.2125   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.4455   -2.5800 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8200    0.7756   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.4400   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4641   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.9420   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -2.8978   -5.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.1461   -6.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.2998   -7.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    6.5960   -2.8666 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    3.4236   -5.4155   -7.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.9576   -6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -5.4086   -5.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -3.5114   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -2.3507   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8936   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.3542    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.6516    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.4146    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.6986    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.9258    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    4.3312    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.6713    4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    2.0197    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.8218    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.8863    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.8213   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    0.6164   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.8408   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.1855   -3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6288   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.4455   -7.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -4.1449   -7.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.2009   -6.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0
  5 25  2  0
 14 17  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
  3  4  2  0
  4  5  1  0
 17 20  1  0
 22 23  1  0
  3 27  1  0
 21 22  1  0
 22 24  2  0
  8  9  2  0
 27 28  1  0
  2  3  1  0
  9 10  1  0
 17 18  1  0
  8 24  1  0
 14 15  1  0
 24 25  1  0
 18 19  1  0
 10 13  2  0
 15 16  1  0
  5  6  1  0
  2  1  1  0
 13 14  1  0
 28 29  1  0
  6  7  2  0
 10 11  1  0
  7  8  1  0
 11 12  1  0
 13 40  1  0
 21 47  1  0
  6 35  1  0
  7 36  1  0
 26 51  1  0
  4 34  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
M  CHG  2  22   1  30  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.393  -4.788  -6.724  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.059  -4.319  -6.568  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.787  -3.441  -5.559  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.719  -3.063  -4.589  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.414  -2.123  -3.583  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.361  -1.857  -2.604  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.072  -1.005  -1.541  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.856  -0.299  -1.430  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.520   0.541  -0.291  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.250   0.692   0.932  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.413  -0.015   1.128  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.336  -0.897   2.252  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.871   1.587   1.946  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.701   2.323   1.839  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.285   3.242   2.759  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.150   3.544   3.850  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.096   2.131   0.702  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.285   2.798   0.483  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.164   2.880   1.607  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.328   1.284  -0.360  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.426   1.212  -1.521  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.098   0.446  -2.580  0.00  0.00           N+1
HETATM   23  C   UNK     0      -0.820   0.776  -3.833  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.949  -0.440  -2.531  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.170  -1.464  -3.540  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.222  -1.942  -4.482  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.506  -2.898  -5.476  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.585  -3.146  -6.268  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.569  -4.300  -7.101  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      -8.807   6.596  -2.867  0.00  0.00          Cl-1
HETATM   31  H   UNK     0       3.424  -5.415  -7.620  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.091  -3.958  -6.875  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.692  -5.409  -5.873  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.710  -3.511  -4.585  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.334  -2.351  -2.618  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.867  -0.894  -0.809  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.527  -0.354   3.183  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.120  -1.652   2.136  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.371  -1.415   2.297  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.526   1.699   2.804  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.113   3.926   3.497  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.675   4.331   4.443  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.281   2.671   4.498  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.071   2.020   2.279  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.010   3.822   2.141  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.189   2.886   1.221  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.320   1.821  -1.643  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.172   0.616  -4.697  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.076   1.841  -3.826  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.738   0.186  -3.862  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.817  -1.629  -4.440  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.587  -4.446  -7.478  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.078  -4.145  -7.969  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.299  -5.201  -6.541  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4   27    2                                                  
CONECT    4    3    5   34                                                  
CONECT    5   25    4    6                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8   36                                                  
CONECT    8    9   24    7                                                  
CONECT    9   20    8   10                                                  
CONECT   10    9   13   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   37   38   39                                             
CONECT   13   10   14   40                                                  
CONECT   14   17   15   13                                                  
CONECT   15   14   16                                                       
CONECT   16   15   41   42   43                                             
CONECT   17   14   20   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   44   45   46                                             
CONECT   20    9   21   17                                                  
CONECT   21   20   22   47                                                  
CONECT   22   23   21   24                                                  
CONECT   23   22   48   49   50                                             
CONECT   24   22    8   25                                                  
CONECT   25    5   26   24                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   52   53   54                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    3.3933   -4.7880   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.3190   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.4407   -5.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -3.0633   -4.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1227   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.8575   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.0047   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.2991   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.5414   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.6921    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.0149    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.8969    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.5873    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.3226    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.2421    2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.5436    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.1308    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.7981    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.8798    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.2841   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.2125   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.4455   -2.5800 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8200    0.7756   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.4400   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4641   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.9420   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -2.8978   -5.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.1461   -6.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.2998   -7.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    6.5960   -2.8666 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    3.4236   -5.4155   -7.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.9576   -6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -5.4086   -5.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -3.5114   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -2.3507   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8936   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.3542    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.6516    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.4146    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.6986    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.9258    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    4.3312    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.6713    4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    2.0197    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.8218    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.8863    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.8213   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    0.6164   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.8408   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.1855   -3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6288   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -4.4455   -7.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -4.1449   -7.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.2009   -6.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0
  5 25  2  0
 14 17  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
  3  4  2  0
  4  5  1  0
 17 20  1  0
 22 23  1  0
  3 27  1  0
 21 22  1  0
 22 24  2  0
  8  9  2  0
 27 28  1  0
  2  3  1  0
  9 10  1  0
 17 18  1  0
  8 24  1  0
 14 15  1  0
 24 25  1  0
 18 19  1  0
 10 13  2  0
 15 16  1  0
  5  6  1  0
  2  1  1  0
 13 14  1  0
 28 29  1  0
  6  7  2  0
 10 11  1  0
  7  8  1  0
 11 12  1  0
 13 40  1  0
 21 47  1  0
  6 35  1  0
  7 36  1  0
 26 51  1  0
  4 34  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
M  CHG  2  22   1  30  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄ClNO₅

Average Mass

429.9000 Da

Monoisotopic Mass

429.13430 Da

IUPAC Name

3,5,6,13,14-pentamethoxy-9-methyl-9-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1,3,5,7,9,11(16),12,14,17-nonaen-9-ium chloride

Traditional Name

3,5,6,13,14-pentamethoxy-9-methyl-9-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1,3,5,7,9,11(16),12,14,17-nonaen-9-ium chloride

CAS Registry Number

Not Available

SMILES

[Cl-].[H]C1=C([H])C2=C3C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3=C([H])[N+](=C2C2=C1C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H24NO5.ClH/c1-24-12-16-21(19(27-4)11-20(28-5)23(16)29-6)14-8-7-13-9-17(25-2)18(26-3)10-15(13)22(14)24;/h7-12H,1-6H3;1H/q+1;/p-1

InChI Key

KJBKHTCSMPUQCR-UHFFFAOYSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quaternary benzophenanthridine alkaloids. These are alkaloids containing a quaternary N-demethylbenzophenanthridine skeleton, where the nitrogen atom of the phenanthridine moiety is part of four bonds.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Quaternary benzophenanthridine alkaloids

Direct Parent

Quaternary benzophenanthridine alkaloids

Alternative Parents

Substituents

Quaternary benzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Isoquinoline
Naphthalene
Quinoline
Anisole
Alkyl aryl ether
Benzenoid
Pyridinium
Pyridine
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic salt
Organic chloride salt
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	0.15	ALOGPS
logP	-0.98	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.6 m³·mol⁻¹	ChemAxon
Polarizability	44.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

316593

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

Marek, R., et al. (1999). Marek, R., et al, Magn. Reson. Chem. 37, 781 (1999) . Mag. Reson. Chem..

Showing NP-Card for sanguilutine chloride (NP0030481)

MOL for NP0030481 (sanguilutine chloride )

3D MOL for NP0030481 (sanguilutine chloride )

3D SDF for NP0030481 (sanguilutine chloride )

3D-SDF for NP0030481 (sanguilutine chloride )

PDB for NP0030481 (sanguilutine chloride )

3D PDB for NP0030481 (sanguilutine chloride )

SMILES for NP0030481 (sanguilutine chloride )

INCHI for NP0030481 (sanguilutine chloride )

Structure for NP0030481 (sanguilutine chloride )

3D Structure for NP0030481 (sanguilutine chloride )