NP-MRD: Showing NP-Card for sampsonione Q (NP0033340)

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Record Information

Version

2.0

Created at

2021-06-19 23:54:57 UTC

Updated at

2021-06-30 00:03:03 UTC

NP-MRD ID

NP0033340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sampsonione Q

Provided By

JEOL Database JEOL Logo

Description

sampsonione Q is found in Clusia havetiodes var. stenocarpa and Hypericum sampsonii. sampsonione Q was first documented in 2007 (Xiao, Z. Y., et al.). Based on a literature review very few articles have been published on (1R,3S,5R,7R,8S)-5-benzoyl-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-en-1-yl)adamantane-2,4,9-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101543D          

 78 82  0  0  0  0            999 V2000
    1.8981    2.2171   -5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    2.2840   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    2.3095   -5.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    2.3136   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    2.4166   -2.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0194    1.1069   -1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4910   -0.0493   -2.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6917   -1.3383   -1.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -1.0956   -0.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1583   -0.8722   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2511   -1.4550   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.9924   -1.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827   -3.4260   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3550    2.4982    4.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    3.5115    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.7382    5.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.1783    5.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.7833    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.0830    4.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0
 23 24  2  0  0  0  0
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  8  7  1  0  0  0  0
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  9  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 15 21  1  0  0  0  0
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 12 13  1  1  0  0  0
 15  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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  6  7  1  0  0  0  0
 36 37  1  1  0  0  0
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 36 38  1  0  0  0  0
 15 23  1  0  0  0  0
  6  5  1  6  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
 23 25  1  0  0  0  0
  4  2  2  3  0  0  0
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  2  1  1  0  0  0  0
 33 28  1  0  0  0  0
  2  3  1  0  0  0  0
  6 21  1  0  0  0  0
 34 35  2  0  0  0  0
  6 34  1  0  0  0  0
 25 34  1  0  0  0  0
 10 12  1  0  0  0  0
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  8 50  1  6  0  0  0
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M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.8981    2.2171   -5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    2.2840   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1583   -0.8722   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2511   -1.4550   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3503    2.8253    3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.7785    5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.4540    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.6391    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -3.0765    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -3.8658   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.5272    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.5783   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.5978   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.0839   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0
 23 24  2  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
  8  7  1  0
 18 20  1  0
 25 26  1  1
 25 36  1  0
 36  8  1  0
 21 22  2  0
  9  8  1  0
 26 28  1  0
  9 10  1  0
 15 21  1  0
 28 29  2  0
 12 13  1  1
 15  9  1  0
 12 14  1  0
 29 30  1  0
 12 11  1  0
 11 10  1  0
  6  7  1  0
 36 37  1  1
 30 31  2  0
 36 38  1  0
 15 23  1  0
  6  5  1  6
 31 32  1  0
  5  4  1  0
 23 25  1  0
  4  2  2  3
 32 33  2  0
  2  1  1  0
 33 28  1  0
  2  3  1  0
  6 21  1  0
 34 35  2  0
  6 34  1  0
 25 34  1  0
 10 12  1  0
  7 48  1  0
  7 49  1  0
  9 51  1  1
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
  8 50  1  6
 10 52  1  6
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
  5 46  1  0
  5 47  1  0
  4 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
M  END


  Mrv1652306202101543D          

 78 82  0  0  0  0            999 V2000
    1.8981    2.2171   -5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    2.2840   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    2.3095   -5.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    2.3136   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    2.4166   -2.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0194    1.1069   -1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4910   -0.0493   -2.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6917   -1.3383   -1.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -1.0956   -0.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1583   -0.8722   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2511   -1.4550   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.9924   -1.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827   -3.4260   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.6339   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.0719    0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4162    0.3742    1.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0220    1.4730    2.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.3729    3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    2.6004    4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.0987    4.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.2892   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    2.3067   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.4531    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.9169    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -0.5922    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398   -0.8783    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -1.7578    0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.0852    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.1796    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    1.8445    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2582    4.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    0.0066    3.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -0.6597    2.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.6867   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3516   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -1.7583   -0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5114   -3.1244   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.0085   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.2063   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.3082   -6.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.0846   -6.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.2632   -4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.4505   -6.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    3.2244   -6.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    2.2938   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.1983   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.8002   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.2425   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2190   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.1339   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.9984    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.1276   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -4.0879   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -3.6756   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -3.6542   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -2.2573   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   -0.5867   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -1.7898   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.5489    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.6987    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    2.4728    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.4982    4.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    3.5115    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.7382    5.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.1783    5.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.7833    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.0830    4.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.6908    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    2.8253    3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.7785    5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.4540    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.6391    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -3.0765    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -3.8658   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.5272    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.5783   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.5978   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.0839   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0  0  0  0
 23 24  2  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
  8  7  1  0  0  0  0
 18 20  1  0  0  0  0
 25 26  1  1  0  0  0
 25 36  1  0  0  0  0
 36  8  1  0  0  0  0
 21 22  2  0  0  0  0
  9  8  1  0  0  0  0
 26 28  1  0  0  0  0
  9 10  1  0  0  0  0
 15 21  1  0  0  0  0
 28 29  2  0  0  0  0
 12 13  1  1  0  0  0
 15  9  1  0  0  0  0
 12 14  1  0  0  0  0
 29 30  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  1  0  0  0
 30 31  2  0  0  0  0
 36 38  1  0  0  0  0
 15 23  1  0  0  0  0
  6  5  1  6  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
 23 25  1  0  0  0  0
  4  2  2  3  0  0  0
 32 33  2  0  0  0  0
  2  1  1  0  0  0  0
 33 28  1  0  0  0  0
  2  3  1  0  0  0  0
  6 21  1  0  0  0  0
 34 35  2  0  0  0  0
  6 34  1  0  0  0  0
 25 34  1  0  0  0  0
 10 12  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  9 51  1  1  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
  8 50  1  6  0  0  0
 10 52  1  6  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 45  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]12C(=O)[C@@]3(C(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])([C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O5/c1-19(2)14-16-31-18-22-23(25-30(7,8)38-25)32(26(31)35,17-15-20(3)4)28(37)33(27(31)36,29(22,5)6)24(34)21-12-10-9-11-13-21/h9-15,22-23,25H,16-18H2,1-8H3/t22-,23-,25+,31+,32-,33+/m1/s1

> <INCHI_KEY>
CVRGNVXISHMROR-NVAYDKMFSA-N

> <FORMULA>
C33H40O5

> <MOLECULAR_WEIGHT>
516.678

> <EXACT_MASS>
516.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.48500463628472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8S)-5-benzoyl-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-en-1-yl)adamantane-2,4,9-trione

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
7.442234555333332

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.22447724723538

> <JCHEM_POLAR_SURFACE_AREA>
80.81

> <JCHEM_REFRACTIVITY>
148.72719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,8S)-5-benzoyl-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-en-1-yl)adamantane-2,4,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.8981    2.2171   -5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    2.2840   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    2.3095   -5.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    2.3136   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    2.4166   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    1.1069   -1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4910   -0.0493   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.3383   -1.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -1.0956   -0.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1583   -0.8722   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2511   -1.4550   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.9924   -1.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827   -3.4260   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.6339   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.0719    0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4162    0.3742    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.4730    2.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.3729    3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    2.6004    4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.0987    4.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.2892   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    2.3067   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.4531    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.9169    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -0.5922    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398   -0.8783    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -1.7578    0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.0852    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.1796    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    1.8445    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2582    4.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    0.0066    3.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -0.6597    2.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.6867   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3516   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -1.7583   -0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5114   -3.1244   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.0085   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.2063   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.3082   -6.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.0846   -6.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.2632   -4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.4505   -6.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    3.2244   -6.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    2.2938   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.1983   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.8002   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.2425   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2190   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.1339   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.9984    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.1276   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -4.0879   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -3.6756   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -3.6542   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -2.2573   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   -0.5867   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -1.7898   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.5489    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.6987    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    2.4728    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.4982    4.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    3.5115    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.7382    5.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.1783    5.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.7833    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.0830    4.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.6908    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    2.8253    3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.7785    5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.4540    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.6391    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -3.0765    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -3.8658   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.5272    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.5783   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.5978   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.0839   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0
 23 24  2  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
  8  7  1  0
 18 20  1  0
 25 26  1  1
 25 36  1  0
 36  8  1  0
 21 22  2  0
  9  8  1  0
 26 28  1  0
  9 10  1  0
 15 21  1  0
 28 29  2  0
 12 13  1  1
 15  9  1  0
 12 14  1  0
 29 30  1  0
 12 11  1  0
 11 10  1  0
  6  7  1  0
 36 37  1  1
 30 31  2  0
 36 38  1  0
 15 23  1  0
  6  5  1  6
 31 32  1  0
  5  4  1  0
 23 25  1  0
  4  2  2  3
 32 33  2  0
  2  1  1  0
 33 28  1  0
  2  3  1  0
  6 21  1  0
 34 35  2  0
  6 34  1  0
 25 34  1  0
 10 12  1  0
  7 48  1  0
  7 49  1  0
  9 51  1  1
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
  8 50  1  6
 10 52  1  6
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
  5 46  1  0
  5 47  1  0
  4 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.898   2.217  -5.896  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.809   2.284  -4.856  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.583   2.309  -5.425  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.119   2.314  -3.545  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.177   2.417  -2.370  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.019   1.107  -1.570  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.491  -0.049  -2.471  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692  -1.338  -1.640  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.809  -1.096  -0.565  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.158  -0.872  -1.215  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.251  -1.455  -0.490  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.016  -1.992  -1.798  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.583  -3.426  -1.788  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.077  -1.634  -2.794  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.370   0.072   0.373  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.416   0.374   1.475  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.022   1.473   2.439  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.718   1.373   3.748  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.361   2.600   4.547  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.692   0.099   4.548  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.118   1.289  -0.525  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.805   2.307  -0.477  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.063  -0.453   0.981  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.014  -0.917   2.119  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.123  -0.592   0.020  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.440  -0.878   0.776  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.219  -1.758   0.402  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.844  -0.085   1.990  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.333   1.180   2.307  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.755   1.845   3.463  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.694   1.258   4.309  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.218   0.007   4.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.797  -0.660   2.847  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.244   0.687  -0.817  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.277   1.352  -0.850  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.687  -1.758  -0.976  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.511  -3.124  -0.258  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.732  -2.009  -2.103  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.899   2.206  -5.452  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.792   1.308  -6.497  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.839   3.085  -6.562  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.365   2.263  -4.664  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.733   1.450  -6.088  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.735   3.224  -6.006  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.175   2.294  -3.267  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.568   3.198  -1.703  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.794   2.800  -2.703  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.223  -0.243  -3.278  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.429   0.219  -2.973  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.017  -2.134  -2.322  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.896  -1.998   0.050  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.307   0.128  -1.607  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.455  -4.088  -1.758  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.958  -3.676  -0.925  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.015  -3.654  -2.695  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.965  -2.257  -2.651  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.385  -0.587  -2.704  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.707  -1.790  -3.812  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.661  -0.549   2.010  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.358   0.699   1.013  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.027   2.473   2.002  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.355   2.498   4.968  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.374   3.511   3.939  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.070   2.738   5.369  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.373   0.178   5.402  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.992  -0.783   3.979  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.682  -0.083   4.930  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.614   1.691   1.678  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.350   2.825   3.702  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.019   1.779   5.206  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.954  -0.454   4.654  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.217  -1.639   2.623  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.144  -3.076   0.614  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.085  -3.866  -0.944  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.467  -3.527   0.091  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.596  -2.578  -1.748  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.289  -2.598  -2.914  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.121  -1.084  -2.538  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   42   43   44                                             
CONECT    4    5    2   45                                                  
CONECT    5    6    4   46   47                                             
CONECT    6    7    5   21   34                                             
CONECT    7    8    6   48   49                                             
CONECT    8    7   36    9   50                                             
CONECT    9    8   10   15   51                                             
CONECT   10    9   11   12   52                                             
CONECT   11   12   10                                                       
CONECT   12   13   14   11   10                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   56   57   58                                             
CONECT   15   16   21    9   23                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18   61                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   62   63   64                                             
CONECT   20   18   65   66   67                                             
CONECT   21   22   15    6                                                  
CONECT   22   21                                                            
CONECT   23   24   15   25                                                  
CONECT   24   23                                                            
CONECT   25   26   36   23   34                                             
CONECT   26   27   25   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   68                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30   32   70                                                  
CONECT   32   31   33   71                                                  
CONECT   33   32   28   72                                                  
CONECT   34   35    6   25                                                  
CONECT   35   34                                                            
CONECT   36   25    8   37   38                                             
CONECT   37   36   73   74   75                                             
CONECT   38   36   76   77   78                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    1.8981    2.2171   -5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    2.2840   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    2.3095   -5.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    2.3136   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    2.4166   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    1.1069   -1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4910   -0.0493   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.3383   -1.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -1.0956   -0.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1583   -0.8722   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2511   -1.4550   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.9924   -1.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827   -3.4260   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.6339   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.0719    0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4162    0.3742    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.4730    2.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.3729    3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    2.6004    4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.0987    4.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.2892   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    2.3067   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.4531    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.9169    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -0.5922    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8444   -0.0852    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.1796    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4547   -4.0879   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -3.6756   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -3.6542   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -2.2573   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   -0.5867   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -1.7898   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.5489    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.6987    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    2.4728    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.4982    4.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    3.5115    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.7382    5.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.1783    5.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.7833    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.0830    4.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.6908    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    2.8253    3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.7785    5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.4540    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.6391    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0848   -3.8658   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.5272    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.5783   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.5978   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.0839   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₅

Average Mass

516.6780 Da

Monoisotopic Mass

516.28757 Da

IUPAC Name

(1R,3S,5R,7R,8S)-5-benzoyl-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-en-1-yl)adamantane-2,4,9-trione

Traditional Name

(1R,3S,5R,7R,8S)-5-benzoyl-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-en-1-yl)adamantane-2,4,9-trione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]12C(=O)[C@@]3(C(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])([C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H40O5/c1-19(2)14-16-31-18-22-23(25-30(7,8)38-25)32(26(31)35,17-15-20(3)4)28(37)33(27(31)36,29(22,5)6)24(34)21-12-10-9-11-13-21/h9-15,22-23,25H,16-18H2,1-8H3/t22-,23-,25+,31+,32-,33+/m1/s1

InChI Key

CVRGNVXISHMROR-NVAYDKMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Clusia havetiodes var. stenocarpa	Plant	KNApSAcK
Hypericum sampsonii	JEOL database	Xiao, Z. Y., et al, J. Nat. Prod. 70, 1779 (2007)

Chemical Taxonomy

Classification

Not classified

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	5.24	ALOGPS
logP	7.44	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.73 m³·mol⁻¹	ChemAxon
Polarizability	57.49 Å³	ChemAxon
Number of Rings	5	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

139044497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiao, Z. Y., et al. (2007). Xiao, Z. Y., et al, J. Nat. Prod. 70, 1779 (2007). J. Nat. Prod..

Showing NP-Card for sampsonione Q (NP0033340)

MOL for NP0033340 (sampsonione Q)

3D MOL for NP0033340 (sampsonione Q)

3D SDF for NP0033340 (sampsonione Q)

3D-SDF for NP0033340 (sampsonione Q)

PDB for NP0033340 (sampsonione Q)

3D PDB for NP0033340 (sampsonione Q)

SMILES for NP0033340 (sampsonione Q)

INCHI for NP0033340 (sampsonione Q)

Structure for NP0033340 (sampsonione Q)

3D Structure for NP0033340 (sampsonione Q)