NP-MRD: Showing NP-Card for [(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate (NP0305561)

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Record Information

Version

2.0

Created at

2022-09-10 21:29:19 UTC

Updated at

2022-09-10 21:29:20 UTC

NP-MRD ID

NP0305561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate

Description

Fritillebin A belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. [(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate is found in Fritillaria ebeiensis. Based on a literature review very few articles have been published on Fritillebin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223292D          

 47 54  0  0  1  0            999 V2000
   -7.8786    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050    1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8228   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.6530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2285   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1077    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5582   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5723   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -0.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    0.9331    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
  8 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  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
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 27 43  1  6  0  0  0
 19 44  1  0  0  0  0
 13 44  1  0  0  0  0
 10 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
   12.4896   -0.4901    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735    0.3185    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    1.5275   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -0.1023    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202    0.6599    0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0628    0.8960    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    1.2614    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    0.0756    0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3545   -1.1542    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    0.2028   -1.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8976   -0.8469   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.2769   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.2550   -0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1621   -1.5846   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -1.2820    0.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0298   -1.0541    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.1734    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.3639    0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5709    0.0178    0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2438   -0.3484   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.1451   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.8955    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.2908   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -0.1801   -0.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3977    0.4814   -1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.6191   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    0.5452   -0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9225    1.0222   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    0.6777   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    0.1420   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4514    0.1689   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0918    1.4945   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8693   -0.6682   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0378   -0.5458    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -1.0525    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    0.1350    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3452    0.7177    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4451    2.2041    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    0.1974    0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1446    0.5075    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.0968    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.8041    0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1721    1.6471    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.5815   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602    0.1494   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162   -1.2747   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    0.9675   -2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659   -1.5905    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8609   -0.3580    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2772   -0.2426   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064    1.6698   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4996    1.7576    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.0702    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    1.4556    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    2.1700    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -0.9692    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -1.4166    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -2.0436    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.2131   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -1.0652   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -1.7700   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -0.9154   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    0.7606   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -2.4225   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -1.8202   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.0687    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.9775    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -0.9117    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    0.1554    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.0462    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    1.4820    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.7256    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -1.9488   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.9838    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.4187   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.5090   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.9084   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    0.6021   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    2.1358   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -0.0957   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470    1.5719   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6826   -0.9562   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4607    2.3229   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9460    1.4685   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6073    1.7750    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2362   -1.5887   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6691   -0.1503   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9147   -1.0240   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406   -1.3520    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6474    0.1771    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3899   -1.9071    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4308   -1.3820    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -0.1761    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8052    0.8937    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4892    2.4308    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802    2.5893    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    2.7583    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485   -0.9296    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    1.5196    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -0.1564    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    0.3637    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -0.9915    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    1.3797    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    2.2142   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    2.3638    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.6474   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.4692   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0406   -1.3385   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2485   -1.6426   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902   -1.9848   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884    0.4252   -3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    1.9324   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5080    1.1356   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
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 30 82  1  1
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 12 62  1  0
 12 63  1  0
 11 60  1  0
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 10 59  1  6
 46108  1  0
 46109  1  0
 46110  1  0
 47111  1  0
 47112  1  0
 47113  1  0
M  END


  Mrv1652309102223292D          

 47 54  0  0  1  0            999 V2000
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   -6.8507   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2285   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1077    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5582   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5723   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -0.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    0.9331    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
  8 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 27 43  1  6  0  0  0
 19 44  1  0  0  0  0
 13 44  1  0  0  0  0
 10 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4C(=O)OC[C@@]3(O)C[C@]45C[C@H]3CC[C@H]4[C@]3(C)CCCC(C)(C)[C@H]3CC5)CC[C@@H]2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O5/c1-26(43)47-34-15-18-39(7)31(37(34,4)5)14-19-40-21-27(9-11-32(39)40)29(23-40)35(44)46-25-42(45)24-41-20-13-30-36(2,3)16-8-17-38(30,6)33(41)12-10-28(42)22-41/h27-34,45H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
DFIWBJWAOZVFBV-NSLOGJIVSA-N

> <FORMULA>
C42H66O5

> <MOLECULAR_WEIGHT>
650.985

> <EXACT_MASS>
650.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.02973161164991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14-carboxylate

> <JCHEM_LOGP>
8.375961646

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752200233843698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3445876177167655

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
183.8297

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.707   1.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.212   1.379   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.143   2.487   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -12.788  -0.101   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -11.294  -0.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.869  -1.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.375  -2.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.305  -1.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.893  -2.703   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.730   0.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.668   1.401   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.166   1.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.636  -0.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.775  -1.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.723  -2.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.802  -3.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.371  -3.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.787  -1.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.973  -0.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.449  -0.704   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.496  -1.913   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.878   0.726   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.646   0.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.599  -0.263   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.296  -1.084   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.761   0.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.273   0.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.843   1.624   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.354   1.935   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.389   0.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.892   1.111   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.304   2.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.192   1.938   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.932  -0.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.468  -1.493   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.964  -1.825   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.924  -0.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.477  -2.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.392  -1.066   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.934  -2.642   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.356  -2.939   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.310  -1.708   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.386  -0.839   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.105   0.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.224   0.634   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.904   2.140   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.294   1.742   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   18                                             
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   44                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13    8                                                  
CONECT   19   15   20   44                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   42                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   39   43                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   30   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   27   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   24   43                                                  
CONECT   43   42   27                                                       
CONECT   44   19   13                                                       
CONECT   45   10    5   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₅

Average Mass

650.9850 Da

Monoisotopic Mass

650.49103 Da

IUPAC Name

[(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4C(=O)OC[C@@]3(O)C[C@]45C[C@H]3CC[C@H]4[C@]3(C)CCCC(C)(C)[C@H]3CC5)CC[C@@H]2C1(C)C

InChI Identifier

InChI=1S/C42H66O5/c1-26(43)47-34-15-18-39(7)31(37(34,4)5)14-19-40-21-27(9-11-32(39)40)29(23-40)35(44)46-25-42(45)24-41-20-13-30-36(2,3)16-8-17-38(30,6)33(41)12-10-28(42)22-41/h27-34,45H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,38-,39-,40+,41+,42+/m1/s1

InChI Key

DFIWBJWAOZVFBV-NSLOGJIVSA-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
Fritillaria ebeiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	8.38	ChemAxon
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.83 m³·mol⁻¹	ChemAxon
Polarizability	79.03 Å³	ChemAxon
Number of Rings	8	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

101682666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate (NP0305561)

MOL for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D MOL for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D SDF for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D-SDF for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

PDB for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D PDB for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

SMILES for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

INCHI for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

Structure for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D Structure for NP0305561 ([(1s,4r,9r,10r,13r,14r)-14-hydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1s,4s,6r,9s,10r,13r,14r)-6-(acetyloxy)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)