NP-MRD: Showing NP-Card for (1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate (NP0163719)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 22:26:16 UTC

Updated at

2022-09-02 22:26:16 UTC

NP-MRD ID

NP0163719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate

Description

(1S,3S,3aR,3bR,7aR,8aR)-3-{[(3R,3aR,3bR,7aS,8R,8aR)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-decahydro-1H-indeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-decahydro-1H-indeno[1,2-c]furan-1-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate is found in Thapsia villosa. Based on a literature review very few articles have been published on (1S,3S,3aR,3bR,7aR,8aR)-3-{[(3R,3aR,3bR,7aS,8R,8aR)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-decahydro-1H-indeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-decahydro-1H-indeno[1,2-c]furan-1-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200262D          

 47 52  0  0  1  0            999 V2000
   10.8417    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024    2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818    3.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    3.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    3.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652    2.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3046    1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    1.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6115    0.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177   -0.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0778    0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1911   -1.0464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2612   -1.8685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9674   -2.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961   -2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8247   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -2.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1031   -2.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612   -1.5652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4895   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3877   -0.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9700    1.7123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2403    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5826    2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    2.5181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7501    3.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    1.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4658    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  6  0  0  0
 12 34  1  0  0  0  0
 15 34  1  0  0  0  0
 35 10  1  1  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 35 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   -5.9281    5.8942    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    4.6205    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289    4.1619    2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    4.9311    3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    2.9345    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    2.5283    3.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    2.1491    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.9556    0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9858    1.1394   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.1715   -0.4489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6908   -0.0525   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.2924   -1.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8704   -1.5937   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.8035   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -0.4603   -1.7749 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3949   -0.0727   -0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6999   -0.4289   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -1.2543    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.7021    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -1.6010    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -2.3932    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -2.9769    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -2.7241    2.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    1.4488   -0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8362    1.7299    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0433   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    3.3386   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    3.8451   -1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.7024   -2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    3.3206   -3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.1194   -3.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.7478   -1.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9572    2.3938   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    0.4717   -1.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7119   -0.9490   -0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6988   -0.2039    0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1722   -1.1508    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -2.4613    1.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4577   -2.5738    2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -3.5554    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -4.8100    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -4.6325   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.2190   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -3.2145   -2.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644   -2.6651   -1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -2.3690   -0.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4232   -3.0496   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    6.7591    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    5.8640    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    6.0376    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    4.0931    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    6.0019    3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    4.9530    3.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689    4.5175    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.6946    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -0.3930    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.4625   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.5007   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -2.2669   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -0.3578   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.5752    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   -1.2071    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -2.2064    3.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -3.6441    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107   -3.6225    3.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226   -2.7214    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -1.9809    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -3.7414    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    1.9513    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.5881    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.8506    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.3037   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.2013    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    3.2687   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    4.1720   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    4.5617   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    4.4271   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    2.5262   -3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    4.0906   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    3.8164   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.3834   -4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    1.8017   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    2.9805   -4.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    3.4640   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.3825   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.8060    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.5659   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.7586   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.2800   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -1.2921    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.6966    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -3.6368    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -2.2502    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -1.9016    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -3.2132    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -3.8539    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -5.5065    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -5.3399    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -5.2125   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -5.0783   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -3.0898   -3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -2.3493   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -4.1862   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -2.0231   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055   -2.0461   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -3.4925   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -3.4372   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -3.9799    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.4135    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 16 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  1
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  1
 36  8  1  0
 46 38  1  0
 34 12  1  0
 46 35  1  0
 34 15  1  0
 32 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  8 55  1  1
 10 56  1  1
 12 57  1  1
 14 58  1  0
 14 59  1  0
 15 60  1  6
 16 61  1  1
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  6
 36 89  1  6
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
M  END


  Mrv1652309032200262D          

 47 52  0  0  1  0            999 V2000
   10.8417    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024    2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818    3.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    3.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    3.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652    2.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3046    1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    1.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6115    0.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177   -0.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0778    0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1911   -1.0464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2612   -1.8685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9674   -2.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961   -2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8247   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -2.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1031   -2.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612   -1.5652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4895   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3877   -0.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9700    1.7123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2403    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5826    2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    2.5181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7501    3.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    1.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4658    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  6  0  0  0
 12 34  1  0  0  0  0
 15 34  1  0  0  0  0
 35 10  1  1  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 35 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0163719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1O[C@H](O[C@H]2OC[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@@]4(C)CCCC(C)(C)[C@@]4(C)[C@H]23)[C@@H]2[C@H]1C[C@@]1(C)CCCC(C)(C)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O7/c1-13-24(4)31(42)45-32-25-21-37(9)18-14-16-35(5,6)39(37,11)28(25)34(46-32)47-33-29-26(22-43-33)30(44-27(41)20-23(2)3)38(10)19-15-17-36(7,8)40(29,38)12/h13,20,25-26,28-30,32-34H,14-19,21-22H2,1-12H3/b24-13+/t25-,26+,28+,29+,30-,32-,33-,34-,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
AYSHHKNVWUIGAB-YAXBAJHPSA-N

> <FORMULA>
C40H62O7

> <MOLECULAR_WEIGHT>
654.929

> <EXACT_MASS>
654.449554336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.8835571690486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,3aR,3bR,7aR,8aR)-3-{[(3R,3aR,3bR,7aS,8R,8aR)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-decahydro-1H-indeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-decahydro-1H-indeno[1,2-c]furan-1-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
9.665901246000002

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.964721240018011

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
182.2792

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,3aR,3bR,7aR,8aR)-3-{[(3R,3aR,3bR,7aS,8R,8aR)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      20.238   2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.639   4.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.111   4.239   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.182   3.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.513   5.658   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.442   6.885   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.985   5.849   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.055   4.621   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.502   3.147   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.238   2.267   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.208   0.727   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.526  -0.069   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.945   0.529   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.953  -0.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.157  -1.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.288  -3.488   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.606  -4.284   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.954  -3.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.985  -2.001   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.273  -4.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.621  -3.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.652  -2.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.939  -4.389   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.869  -4.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.993  -5.139   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.364  -5.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.852  -5.832   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.844  -4.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.349  -3.212   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.828  -2.968   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.325  -1.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.861  -2.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.980  -1.658   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.657  -1.604   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.011   3.196   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.515   4.651   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.287   5.581   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.024   4.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.734   6.213   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.524   5.050   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.471   3.926   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.918   2.453   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.418   2.103   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.813   0.687   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.708   1.261   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.471   3.227   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.069   1.808   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   24   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   12   15                                                  
CONECT   35   10   36   46                                                  
CONECT   36   35    8   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   35   38   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,3AR,3BR,7ar,8ar)-3-{[(3R,3ar,3BR,7as,8R,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-decahydro-1H-indeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-decahydro-1H-indeno[1,2-c]furan-1-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₄₀H₆₂O₇

Average Mass

654.9290 Da

Monoisotopic Mass

654.44955 Da

IUPAC Name

Traditional Name

(1S,3S,3aR,3bR,7aR,8aR)-3-{[(3R,3aR,3bR,7aS,8R,8aR)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@@H]1O[C@H](O[C@H]2OC[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@@]4(C)CCCC(C)(C)[C@@]4(C)[C@H]23)[C@@H]2[C@H]1C[C@@]1(C)CCCC(C)(C)[C@@]21C

InChI Identifier

InChI=1S/C40H62O7/c1-13-24(4)31(42)45-32-25-21-37(9)18-14-16-35(5,6)39(37,11)28(25)34(46-32)47-33-29-26(22-43-33)30(44-27(41)20-23(2)3)38(10)19-15-17-36(7,8)40(29,38)12/h13,20,25-26,28-30,32-34H,14-19,21-22H2,1-12H3/b24-13+/t25-,26+,28+,29+,30-,32-,33-,34-,37-,38-,39-,40-/m1/s1

InChI Key

AYSHHKNVWUIGAB-YAXBAJHPSA-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
Thapsia villosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	7.66	ALOGPS
logP	9.67	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.28 m³·mol⁻¹	ChemAxon
Polarizability	75.88 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

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

162980269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate (NP0163719)

MOL for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

PDB for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

Structure for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0163719 ((1s,3s,3ar,3br,7ar,8ar)-3-{[(3r,3ar,3br,7as,8r,8ar)-3b,4,4,7a-tetramethyl-8-[(3-methylbut-2-enoyl)oxy]-octahydroindeno[1,2-c]furan-3-yl]oxy}-3b,4,4,7a-tetramethyl-octahydroindeno[1,2-c]furan-1-yl (2e)-2-methylbut-2-enoate)