NP-MRD: Showing NP-Card for lactucenyl acetate (NP0040458)

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Record Information

Version

2.0

Created at

2021-06-20 22:37:02 UTC

Updated at

2021-06-30 00:14:22 UTC

NP-MRD ID

NP0040458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lactucenyl acetate

Provided By

JEOL Database JEOL Logo

Description

(1R,5R,8R,9R,10S,13R,14R,17S,19R)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-2-en-17-yl acetate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. lactucenyl acetate is found in Clausena dunniana and Lactuca indica. lactucenyl acetate was first documented in 2011 (Shinozaki, J., et al.). Based on a literature review very few articles have been published on (1R,5R,8R,9R,10S,13R,14R,17S,19R)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-2-en-17-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100373D          

 86 90  0  0  0  0            999 V2000
   -0.8377    3.1840   -7.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.2492   -5.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.1524   -5.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8067   -4.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    2.0272   -3.6438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8373    1.0572   -3.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9469    0.2421   -2.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    1.1006   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4157    1.7853   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    2.1202   -1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2330    2.9149    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3921    1.9917    1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6769    0.8641    1.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9853    1.5072    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.1854    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    0.1168    3.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -0.8928    4.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887   -1.8138    5.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9476   -1.1413    6.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -3.1941    5.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8880   -4.1011    5.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5477   -3.6446    4.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0545   -4.0061    3.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9478   -3.4057    5.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -5.5276    3.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.1233    3.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7450   -1.6414    2.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860   -2.5243    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -1.7195    1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7600   -1.0686    0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8133    0.1527    0.1697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3194    2.9868   -2.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7587    4.0795   -2.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    3.7342   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    4.1230   -6.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    3.3641   -7.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    2.7320   -7.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.4424   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670    1.5952   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    0.3660   -4.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -0.4103   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -0.4217   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    2.7457   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    1.1694   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.9803   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.4960   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    3.5579    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.5867    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    2.6260    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.5377    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    1.7327    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.4592    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.8681    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.1145    3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.3651    5.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.4549    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.0082    7.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.1526    5.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -1.7309    6.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.5531    4.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -3.1974    6.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.9838    6.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -5.1542    5.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -4.1907    3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.6256    3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -3.8003    6.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -3.6472    4.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -2.3161    5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -5.7811    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -5.9891    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -5.9819    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.5450    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.4764    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.7649    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -2.0401    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -2.7655    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.2664    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.8263   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.8302   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2878   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    4.7678   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    4.6888   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    3.6752   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    4.5206   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    3.0446   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    4.2225   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
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 32 33  1  6  0  0  0
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 18 19  1  1  0  0  0
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  8  7  1  0  0  0  0
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 13 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 27 15  1  0  0  0  0
 23 24  1  0  0  0  0
  6  5  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  5 32  1  0  0  0  0
  2  1  1  0  0  0  0
  8 31  1  0  0  0  0
  2  3  2  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 38  1  1  0  0  0
  7 41  1  0  0  0  0
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  9 43  1  0  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -0.8377    3.1840   -7.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.2492   -5.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.1524   -5.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8067   -4.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    2.0272   -3.6438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8373    1.0572   -3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    0.2421   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    1.1006   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4157    1.7853   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    2.1202   -1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2330    2.9149    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    1.9917    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.8641    1.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9853    1.5072    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.1854    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    0.1168    3.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9476   -1.1413    6.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -3.1941    5.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -4.1011    5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -3.6446    4.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0545   -4.0061    3.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9478   -3.4057    5.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -5.5276    3.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.1233    3.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7450   -1.6414    2.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860   -2.5243    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -1.7195    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -1.0686    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    0.1527    0.1697 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7587    4.0795   -2.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    3.7342   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3614   -0.3651    5.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.4549    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.0082    7.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.1526    5.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -1.7309    6.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.5531    4.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -3.1974    6.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.9838    6.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -5.1542    5.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -4.1907    3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.6256    3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -3.8003    6.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -3.6472    4.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -2.3161    5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -5.7811    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -5.9891    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -5.9819    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.5450    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.4764    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.7649    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -2.0401    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -2.7655    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3508   -1.8263   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.8302   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8473    4.6888   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7066    4.5206   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    3.0446   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    4.2225   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  5  4  1  0
 10 11  1  0
  8  9  1  1
 11 12  1  0
 13 14  1  1
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  8  7  1  0
  8 10  1  0
 31 30  1  0
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  8 31  1  0
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  6 39  1  0
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  9 43  1  0
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 14 51  1  0
 14 52  1  0
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 25 69  1  0
 25 70  1  0
 25 71  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306212100373D          

 86 90  0  0  0  0            999 V2000
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   -0.9323    2.2492   -5.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.1524   -5.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8067   -4.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8373    1.0572   -3.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9469    0.2421   -2.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    1.1006   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4157    1.7853   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    2.1202   -1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2330    2.9149    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3921    1.9917    1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6769    0.8641    1.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9595   -1.7195    1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8170    1.9803   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4281   -3.6256    3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -3.8003    6.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -3.6472    4.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2962   -5.7811    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -5.9891    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -5.9819    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.5450    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.4764    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8939   -2.0401    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8366   -1.2664    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.8263   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.8302   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2878   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    4.7678   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    4.6888   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    3.6752   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    4.5206   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    3.0446   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    4.2225   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
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 27 15  1  0  0  0  0
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  6  5  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  5 32  1  0  0  0  0
  2  1  1  0  0  0  0
  8 31  1  0  0  0  0
  2  3  2  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 38  1  1  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 10 46  1  1  0  0  0
 11 47  1  0  0  0  0
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 12 50  1  0  0  0  0
 31 80  1  6  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
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  9 43  1  0  0  0  0
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  9 45  1  0  0  0  0
 14 51  1  0  0  0  0
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 14 53  1  0  0  0  0
 33 81  1  0  0  0  0
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 34 84  1  0  0  0  0
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 19 57  1  0  0  0  0
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 26 72  1  1  0  0  0
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 28 73  1  0  0  0  0
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 28 75  1  0  0  0  0
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 25 70  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20(2)22-10-15-29(6)16-11-25-31(8)17-12-23-28(4,5)26(34-21(3)33)14-19-30(23,7)24(31)13-18-32(25,9)27(22)29/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23+,24-,26+,27-,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
SBKIZMQGLSLFLB-RVBMVSKLSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.43248166955989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,8R,9R,10S,13R,14R,17S,19R)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-2-en-17-yl acetate

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
7.8312382209999996

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816441575

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,8R,9R,10S,13R,14R,17S,19R)-8-isopropyl-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-2-en-17-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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   -0.1705    2.1202   -1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2330    2.9149    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3860   -2.5243    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3194    2.9868   -2.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6826    3.7342   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2117    3.3641   -7.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    2.7320   -7.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.4424   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8170    1.9803   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.4960   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    3.5579    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.5867    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    2.6260    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.5377    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2053    2.4592    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.8681    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.1145    3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.3651    5.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.4549    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.0082    7.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.1526    5.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -1.7309    6.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.5531    4.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -3.1974    6.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.9838    6.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -5.1542    5.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -4.1907    3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.6256    3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -3.8003    6.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -3.6472    4.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -2.3161    5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -5.7811    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -5.9891    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -5.9819    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.5450    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.4764    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.7649    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -2.0401    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -2.7655    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.2664    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.8263   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.8302   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2878   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    4.7678   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    4.6888   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    3.6752   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    4.5206   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    3.0446   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    4.2225   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  5  4  1  0
 10 11  1  0
  8  9  1  1
 11 12  1  0
 13 14  1  1
 12 13  1  0
 32 33  1  6
 31 13  1  0
 32 34  1  0
 32 10  1  0
 18 19  1  1
 26 18  1  0
  8  7  1  0
  8 10  1  0
 31 30  1  0
 13 15  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 26  1  0
 27 29  1  0
 27 28  1  6
 29 30  1  0
 22 23  1  0
 27 15  1  0
 23 24  1  0
  6  5  1  0
 23 25  1  0
  6  7  1  0
  4  2  1  0
  5 32  1  0
  2  1  1  0
  8 31  1  0
  2  3  2  0
  6 39  1  0
  6 40  1  0
  5 38  1  1
  7 41  1  0
  7 42  1  0
 10 46  1  1
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
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 30 78  1  0
 30 79  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
  9 43  1  0
  9 44  1  0
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 14 52  1  0
 14 53  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 26 72  1  1
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 28 73  1  0
 28 74  1  0
 28 75  1  0
 23 65  1  6
 24 66  1  0
 24 67  1  0
 24 68  1  0
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 25 70  1  0
 25 71  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.838   3.184  -7.113  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.932   2.249  -5.946  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.470   1.152  -5.983  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.333   2.807  -4.860  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.344   2.027  -3.644  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.837   1.057  -3.672  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.947   0.242  -2.386  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.026   1.101  -1.089  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.416   1.785  -1.048  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.171   2.120  -1.107  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.233   2.915   0.210  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.392   1.992   1.421  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.677   0.864   1.558  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.985   1.507   2.074  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.241  -0.185   2.626  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.571   0.117   3.662  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.977  -0.893   4.691  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.189  -1.814   5.094  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.948  -1.141   6.268  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.321  -3.194   5.537  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.888  -4.101   5.393  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.548  -3.645   4.082  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.054  -4.006   3.977  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.948  -3.406   5.067  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.247  -5.528   3.950  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.206  -2.123   3.942  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.745  -1.641   2.506  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.386  -2.524   1.916  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.960  -1.720   1.554  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.760  -1.069   0.188  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.813   0.153   0.170  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.319   2.987  -2.412  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.759   4.080  -2.565  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.683   3.734  -2.392  0.00  0.00           C+0
HETATM   35  H   UNK     0      -1.345   4.123  -6.878  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.212   3.364  -7.359  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.327   2.732  -7.980  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.274   1.442  -3.594  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.767   1.595  -3.886  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.722   0.366  -4.516  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.825  -0.410  -2.467  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.074  -0.422  -2.331  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.404   2.746  -0.532  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.172   1.169  -0.557  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.817   1.980  -2.046  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.080   1.496  -1.101  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.641   3.558   0.338  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.097   3.587   0.211  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.397   2.626   2.317  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.391   1.538   1.357  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.919   1.733   3.146  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.205   2.459   1.587  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.860   0.868   1.935  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.972   1.115   3.805  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.361  -0.365   5.573  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.834  -1.455   4.302  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.291  -1.008   7.136  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.322  -0.153   5.979  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.809  -1.731   6.598  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.121  -3.553   4.878  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.712  -3.197   6.559  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.546  -3.984   6.257  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.591  -5.154   5.351  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.039  -4.191   3.280  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.428  -3.626   3.020  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.710  -3.800   6.059  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.998  -3.647   4.869  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.874  -2.316   5.105  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.296  -5.781   3.765  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.954  -5.989   4.898  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.652  -5.982   3.150  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.114  -1.545   4.157  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000  -3.476   1.536  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.159  -2.765   2.650  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.894  -2.040   1.076  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.240  -2.765   1.381  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.837  -1.266   2.032  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.351  -1.826  -0.494  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.750  -0.830  -0.212  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.182  -0.288  -0.005  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.510   4.768  -3.382  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.847   4.689  -1.660  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.744   3.675  -2.799  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.707   4.521  -1.631  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.510   3.045  -2.193  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.887   4.223  -3.352  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   32   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    9    7   10   31                                             
CONECT    9    8   43   44   45                                             
CONECT   10   11   32    8   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   14   12   31   15                                             
CONECT   14   13   51   52   53                                             
CONECT   15   16   13   27                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   26   20                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   21   60   61                                             
CONECT   21   20   22   62   63                                             
CONECT   22   21   26   23   64                                             
CONECT   23   22   24   25   65                                             
CONECT   24   23   66   67   68                                             
CONECT   25   23   69   70   71                                             
CONECT   26   27   18   22   72                                             
CONECT   27   26   29   28   15                                             
CONECT   28   27   73   74   75                                             
CONECT   29   27   30   76   77                                             
CONECT   30   31   29   78   79                                             
CONECT   31   13   30    8   80                                             
CONECT   32   33   34   10    5                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   84   85   86                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
   -0.8377    3.1840   -7.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9469    0.2421   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    1.1006   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R,5R,8R,9R,10S,13R,14R,17S,19R)-1,5,10,14,18,18-Hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-2-en-17-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(1R,5R,8R,9R,10S,13R,14R,17S,19R)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-2-en-17-yl acetate

Traditional Name

(1R,5R,8R,9R,10S,13R,14R,17S,19R)-8-isopropyl-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-2-en-17-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O2/c1-20(2)22-10-15-29(6)16-11-25-31(8)17-12-23-28(4,5)26(34-21(3)33)14-19-30(23,7)24(31)13-18-32(25,9)27(22)29/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23+,24-,26+,27-,29-,30+,31-,32-/m1/s1

InChI Key

SBKIZMQGLSLFLB-RVBMVSKLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clausena dunniana	LOTUS Database	35616633
Lactuca indica	JEOL database	Shinozaki, J., et al., Chem. Pharm. Bull., 59, 767 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.17	ALOGPS
logP	7.83	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.13 m³·mol⁻¹	ChemAxon
Polarizability	58.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

53248450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shinozaki, J., et al. (2011). Shinozaki, J., et al., Chem. Pharm. Bull., 59, 767 (2011). Chem. Pharm. Bull..

Showing NP-Card for lactucenyl acetate (NP0040458)

MOL for NP0040458 (lactucenyl acetate)

3D MOL for NP0040458 (lactucenyl acetate)

3D SDF for NP0040458 (lactucenyl acetate)

3D-SDF for NP0040458 (lactucenyl acetate)

PDB for NP0040458 (lactucenyl acetate)

3D PDB for NP0040458 (lactucenyl acetate)

SMILES for NP0040458 (lactucenyl acetate)

INCHI for NP0040458 (lactucenyl acetate)

Structure for NP0040458 (lactucenyl acetate)

3D Structure for NP0040458 (lactucenyl acetate)