NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate (NP0238592)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:00:52 UTC

Updated at

2022-09-06 22:00:53 UTC

NP-MRD ID

NP0238592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate

Description

Chasmanthinine belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate was first documented in 2017 (PMID: 29154542). Based on a literature review very few articles have been published on Chasmanthinine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200002D          

 46 52  0  0  1  0            999 V2000
    0.8052   -3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0298    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3903    1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2912   -0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5818   -1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405   -2.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4698    0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4884   -1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 15  1  6  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 45 42  1  6  0  0  0
  5 45  1  0  0  0  0
 14 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46  3  1  1  0  0  0
 14 46  1  0  0  0  0
M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
   -4.5810   -2.9709   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -1.9474   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.9155   -0.4375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.1124    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    1.2329    0.7050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2573    1.6100    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    1.6576    2.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559    1.9957    3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    2.2660   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    2.7943   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.6963   -1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5851    0.7591   -2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.7968   -3.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.0460   -0.8616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5500    1.4654   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0494    1.1351   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.7868   -2.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1992    1.3117   -3.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.7028   -2.2572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9658   -0.8952   -1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.5706   -2.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -1.3621   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.5681   -0.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0711   -0.9180    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -2.1571    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -2.4146    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.1024    1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.9187   -0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7389    1.3299   -0.9934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9630    0.9265   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    1.7507   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    2.9832   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    1.2986    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.0190    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.4817    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    0.2783    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.2419    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   -1.6155    2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154   -2.4029    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528   -1.8516    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -0.7906    0.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6043    0.2268    1.3352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3848   -0.4775    2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.6066    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    1.3295    0.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1145   -0.4598   -0.8216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2550   -2.4621    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -3.6686   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.5493    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -2.4567   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -1.5849   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403   -0.0241   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -0.6594    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544    2.6427    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    0.8728    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.9964    3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    1.9948    3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.2093    4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447    1.8235   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    3.1521    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390    3.1426   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903    3.6088   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    2.2304   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.0667   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    0.7535   -4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    1.8214   -4.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    2.5881   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.9586   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.2204   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.3894   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -1.1582   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -2.5602   -3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -1.6939   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.9970   -3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -1.8596   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.2397   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -3.4437    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.7372    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -2.4398    3.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    1.4104    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    2.4497   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    2.0071    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -0.6566    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    1.3482    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459    0.3853    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274   -2.0204    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193   -3.4711    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -2.5016    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.8273    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.5564    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.1338    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -1.3159    4.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.3143    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    2.3376    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.8693   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 11  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 29 28  1  0
 28 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 41 46  1  0
 46  3  1  0
 45  5  1  0
 45 14  1  0
 46 14  1  0
 28 15  1  0
 19 17  1  0
 40 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  6
 13 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  6
 16 68  1  0
 16 69  1  0
 18 70  1  0
 29 81  1  6
 33 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 28 80  1  1
 22 75  1  0
 22 76  1  0
 19 71  1  6
 21 72  1  0
 21 73  1  0
 21 74  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 41 89  1  1
 42 90  1  1
 44 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  1
 46 95  1  6
M  END


  Mrv1652309072200002D          

 46 52  0  0  1  0            999 V2000
    0.8052   -3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0298    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3903    1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2912   -0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5818   -1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405   -2.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4698    0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4884   -1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 15  1  6  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 45 42  1  6  0  0  0
  5 45  1  0  0  0  0
 14 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46  3  1  1  0  0  0
 14 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)\C=C\C7=CC=CC=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C36H49NO9/c1-7-37-19-33(20-41-3)16-15-24(42-4)36-23-17-34(40)25(43-5)18-35(46-21(2)38,28(31(36)37)29(44-6)30(33)36)27(23)32(34)45-26(39)14-13-22-11-9-8-10-12-22/h8-14,23-25,27-32,40H,7,15-20H2,1-6H3/b14-13+/t23-,24+,25+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1

> <INCHI_KEY>
TUDVGRLJFDPGNJ-VGAWPALCSA-N

> <FORMULA>
C36H49NO9

> <MOLECULAR_WEIGHT>
639.786

> <EXACT_MASS>
639.340732162

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.39247198472194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
1.98927023633333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864109589788438

> <JCHEM_PKA_STRONGEST_BASIC>
10.378197835603244

> <JCHEM_POLAR_SURFACE_AREA>
112.99000000000002

> <JCHEM_REFRACTIVITY>
168.9813999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.503  -6.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.977  -4.661   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.056   0.710   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.915   2.063   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.202   3.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.462   2.418   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.086   3.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.877  -0.188   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.419  -2.494   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.195  -3.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.049  -4.431   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.844  -5.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.384  -5.825   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.070  -7.151   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.344   1.580   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.611   2.669   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.327   4.182   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.064   2.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.233   3.162   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.686   2.652   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.854   3.656   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.307   3.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.592   1.632   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.424   0.629   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.971   1.139   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.912  -3.405   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.755  -3.520   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   45   46                                             
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   28   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   15   29                                                  
CONECT   29   28   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   23   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42    5   14                                                  
CONECT   46   41    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₉NO₉

Average Mass

639.7860 Da

Monoisotopic Mass

639.34073 Da

IUPAC Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)\C=C\C7=CC=CC=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C36H49NO9/c1-7-37-19-33(20-41-3)16-15-24(42-4)36-23-17-34(40)25(43-5)18-35(46-21(2)38,28(31(36)37)29(44-6)30(33)36)27(23)32(34)45-26(39)14-13-22-11-9-8-10-12-22/h8-14,23-25,27-32,40H,7,15-20H2,1-6H3/b14-13+/t23-,24+,25+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1

InChI Key

TUDVGRLJFDPGNJ-VGAWPALCSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Cinnamic acid or derivatives
Cinnamic acid ester
Quinolidine
Alkaloid or derivatives
Styrene
Azepane
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Fatty acyl
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Amine
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Organic nitrogen 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	1.99	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.98 m³·mol⁻¹	ChemAxon
Polarizability	70.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101600178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang JF, Chen L, Huang S, Shan LH, Gao F, Zhou XL: Diterpenoid Alkaloids from Two Aconitum Species with Antifeedant Activity against Spodoptera exigua. J Nat Prod. 2017 Dec 22;80(12):3136-3142. doi: 10.1021/acs.jnatprod.7b00380. Epub 2017 Nov 20. [PubMed:29154542 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate (NP0238592)

MOL for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0238592 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2e)-3-phenylprop-2-enoate)