NP-MRD: Showing NP-Card for methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate (NP0189612)

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Record Information

Version

2.0

Created at

2022-09-04 06:07:09 UTC

Updated at

2022-09-04 06:07:09 UTC

NP-MRD ID

NP0189612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

Description

Rescinnamidine belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate is found in Rauvolfia serpentina. Based on a literature review very few articles have been published on Rescinnamidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208072D          

 46 51  0  0  1  0            999 V2000
    3.1037   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -3.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6362   -3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4468   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -4.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7957   -4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1289   -3.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -5.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5535   -4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -4.2154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2046   -4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -5.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -6.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -7.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -7.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -8.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -6.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -5.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7489   -2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -2.0327    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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  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  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 32 43  1  0  0  0  0
 26 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
   -1.4132   -3.9762   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -2.5937   -2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.7837   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -2.3716   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.3297   -1.9016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5923    0.3757   -1.2131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9415   -0.1179   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.9337   -0.6317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0334   -0.3635   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    0.3973   -1.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007    0.6839   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1434    1.4050   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1715    1.5420    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3202    2.2815   -0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3634    2.4208    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1015    0.9638    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589    0.2503    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237    0.1060    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.5365    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593   -1.3278    1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -1.8588    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.0998    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    0.2238    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.5399    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2682   -0.2969    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.0162    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000   -1.0688    0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.9574    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.1960    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -2.0645    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -2.1850    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -0.9899    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -0.0208   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    1.0957   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    2.1016   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    2.1329   -2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    1.2177    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    2.3576    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    2.3325   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545    0.2595    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138    0.4458    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160   -0.5149    3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -0.8567    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.2651   -1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477    1.6690   -1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    2.2873   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -4.2246   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -4.3284   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -4.4722   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5214    1.4251   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.7122   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.7251   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.9720   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1798    1.8482   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1770    2.9979    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9472    3.0226    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6993    1.4321    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321    1.0990    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967   -0.2030    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0995   -1.8685    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3949    0.2779    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.0025    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.6030    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4431   -3.0441    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -1.9007    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8007    2.2244   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    3.0975   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    1.3403   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    3.3407   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3352    1.8354    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    1.7425   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -0.5046    4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2142   -1.5248    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2537   -0.3173    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -1.6224    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -0.0217   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5778    2.3357   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    3.3594   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
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 39 80  1  0
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 42 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
M  END


  Mrv1652309042208072D          

 46 51  0  0  1  0            999 V2000
    3.1037   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -3.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6362   -3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4468   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -4.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7957   -4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1289   -3.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -5.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5535   -4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -4.2154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2046   -4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -5.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -6.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -7.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -7.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -8.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -6.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -5.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7489   -2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -2.0327    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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  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  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 32 43  1  0  0  0  0
 26 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC(OC)=CC=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)CCC1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1

> <INCHI_KEY>
PYYLUPQQQNZLDO-LAFLMMDJSA-N

> <FORMULA>
C35H44N2O9

> <MOLECULAR_WEIGHT>
636.742

> <EXACT_MASS>
636.304681005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66492949107632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <JCHEM_LOGP>
3.756229988999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.29011270611733

> <JCHEM_PKA_STRONGEST_BASIC>
7.015256893252507

> <JCHEM_POLAR_SURFACE_AREA>
117.78000000000003

> <JCHEM_REFRACTIVITY>
170.07089999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.794  -2.054   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.286  -3.507   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.291  -4.674   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.804  -4.387   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.783  -6.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.788  -7.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.301  -7.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -8.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.819  -7.888   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.618  -6.571   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.117  -6.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.382  -6.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.775  -6.704   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.041  -5.827   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.433  -6.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.902  -8.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.637  -9.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.244  -8.459   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.824  -9.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.316 -10.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.803 -10.795   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.798  -9.629   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.285  -9.916   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.280  -8.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.767  -9.036   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.762  -7.869   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.249  -8.156   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.741  -9.610   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.746 -10.776   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.228  -9.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.280 -11.350   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.793 -11.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.302 -13.091   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.815 -13.378   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.323 -14.832   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.836 -15.119   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.820 -12.211   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.333 -12.498   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.841 -13.952   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.312 -10.757   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.317  -9.591   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.809  -8.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.799 -10.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.270  -6.415   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.265  -5.248   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.773  -3.794   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   32                                                       
CONECT   44   26    5   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄N₂O₉

Average Mass

636.7420 Da

Monoisotopic Mass

636.30468 Da

IUPAC Name

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

Traditional Name

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC(OC)=CC=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)CCC1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1

InChI Key

PYYLUPQQQNZLDO-LAFLMMDJSA-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
Rauvolfia serpentina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Yohimbine alkaloids

Sub Class

Not Available

Direct Parent

Yohimbine alkaloids

Alternative Parents

Substituents

Yohimbine
Corynanthean skeleton
Yohimbine alkaloid
Beta-carboline
Pyridoindole
3-alkylindole
Indole or derivatives
Indole
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Aralkylamine
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Piperidine
Monocyclic benzene moiety
Methyl ester
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.76	ChemAxon
pKa (Strongest Acidic)	16.29	ChemAxon
pKa (Strongest Basic)	7.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.78 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	170.07 m³·mol⁻¹	ChemAxon
Polarizability	70.66 Å³	ChemAxon
Number of Rings	6	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

C00025205

Chemspider ID

160142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate (NP0189612)

MOL for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D MOL for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D SDF for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D-SDF for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

PDB for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D PDB for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

SMILES for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

INCHI for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

Structure for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D Structure for NP0189612 (methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)