NP-MRD: Showing NP-Card for dimeric 9,10-dihydrophenanthrenoid (NP0024037)

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Record Information

Version

2.0

Created at

2021-06-19 16:19:58 UTC

Updated at

2021-06-19 16:19:58 UTC

NP-MRD ID

NP0024037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimeric 9,10-dihydrophenanthrenoid

Provided By

JEOL Database JEOL Logo

Description

dimeric 9,10-dihydrophenanthrenoid is found in Juncus acutus. dimeric 9,10-dihydrophenanthrenoid was first documented in 2002 (DellaGreca, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118193D          

 76 82  0  0  0  0            999 V2000
   -2.4620    1.3275   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.0259   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9938   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4059    2.2648   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.1193   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.4431   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187    2.5875   -3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    3.6344   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.2116   -1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2123    1.1877    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6577    1.2179    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2441    0.2976    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.0975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.0290    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.4989    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.5667    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.1904    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.7681    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    2.1937    3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.1084    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.4394    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    4.8814    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    6.2004    4.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    4.0058    4.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    4.4882    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7837    0.2908    4.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6594   -4.9969   -3.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -3.3809   -3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -4.1646   -4.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -2.2026   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.7107   -3.8361 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8300   -0.9919   -2.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1846    1.5952    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.3441   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9424    1.7643   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7668    4.3516   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.2317   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.3009    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.0458    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7721   -3.8583    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0637   -4.0604    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.2748    4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3258    5.1306    3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    6.3539    4.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    3.9085    4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    5.5233    4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    4.4187    5.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9011    5.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.4007    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4690    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.4552    5.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.4670   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.5044   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -5.1537   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7561   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -4.8456   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.4938   -5.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -1.0342   -4.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.5383   -4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.7142   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.4704   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0
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 13 12  1  0  0  0  0
 32 33  2  0  0  0  0
 21 22  1  0  0  0  0
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 38 31  2  0  0  0  0
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  3 30  1  0  0  0  0
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  9 10  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  9  1  0  0  0  0
 18 19  1  0  0  0  0
 33 34  1  0  0  0  0
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 39 40  1  0  0  0  0
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  3  2  1  1  0  0  0
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  2  1  2  3  0  0  0
 27 28  1  0  0  0  0
  6  8  1  1  0  0  0
 28 17  1  0  0  0  0
  6  7  1  0  0  0  0
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 12 18  2  0  0  0  0
 36 37  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  2  0  0  0  0
 17 16  2  0  0  0  0
 22 23  1  0  0  0  0
 34 36  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 24 25  1  0  0  0  0
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 16 56  1  0  0  0  0
 13 52  1  0  0  0  0
 10 49  1  0  0  0  0
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 11 51  1  1  0  0  0
  9 48  1  1  0  0  0
 39 73  1  0  0  0  0
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 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
  2 43  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  8 47  1  0  0  0  0
  7 44  1  0  0  0  0
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 25 60  1  0  0  0  0
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M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -2.4620    1.3275   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.0259   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9938   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4059    2.2648   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.1193   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.4431   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187    2.5875   -3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    3.6344   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.2116   -1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2123    1.1877    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    1.2179    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2441    0.2976    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.0975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.0290    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.4989    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.5667    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.1904    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.7681    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0599   -4.8456   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6669   -0.4704   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  2  0
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 21 22  1  0
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 10 11  1  0
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  3 30  1  0
 30 29  2  0
 29  9  1  0
  9 10  1  0
  3  4  1  0
  4  6  1  0
  6  9  1  0
 18 19  1  0
 33 34  1  0
 29 40  1  0
 30 31  1  0
 38 39  1  0
 39 40  1  0
 11 12  1  0
 26 27  1  0
  3  2  1  1
 26 19  2  0
  2  1  2  3
 27 28  1  0
  6  8  1  1
 28 17  1  0
  6  7  1  0
 34 35  1  0
 12 18  2  0
 36 37  1  0
 19 20  1  0
  4  5  2  0
 17 16  2  0
 22 23  1  0
 34 36  2  0
 14 15  1  0
 16 14  1  0
 24 25  1  0
 32 67  1  0
 33 68  1  0
 20 57  1  0
 21 58  1  0
 27 63  1  0
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 28 66  1  0
 16 56  1  0
 13 52  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
  9 48  1  1
 39 73  1  0
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  2 43  1  0
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 35 69  1  0
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 37 72  1  0
 23 59  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
M  END


  Mrv1652306192118193D          

 76 82  0  0  0  0            999 V2000
   -2.4620    1.3275   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.0259   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9938   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4059    2.2648   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.1193   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.4431   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187    2.5875   -3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    3.6344   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.2116   -1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2123    1.1877    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6577    1.2179    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2441    0.2976    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.0975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.0290    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.4989    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.5667    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.1904    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.7681    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    2.1937    3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.1084    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.4394    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    4.8814    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    6.2004    4.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    4.0058    4.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    4.4882    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    2.6391    3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.5790    4.3305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837    0.2908    4.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9707   -0.0287   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.1720   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.4404   -2.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.9552   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.1419   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -3.8374   -3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -4.9969   -3.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -3.3809   -3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -4.1646   -4.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -2.2026   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.7107   -3.8361 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8300   -0.9919   -2.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1846    1.5952    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.3441   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    0.8366   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.6398   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.7643   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    3.5191   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    4.3516   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.2317   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.3009    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.0458    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.2462    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -1.4838    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -3.8583    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.7105    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -4.0604    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.2748    4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.7935    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    5.1306    3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    6.3539    4.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    3.9085    4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    5.5233    4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    4.4187    5.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9011    5.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.4007    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4690    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.4552    5.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.4670   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.5044   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -5.1537   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7561   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -4.8456   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.4938   -5.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -1.0342   -4.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.5383   -4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.7142   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.4704   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
 32 33  2  0  0  0  0
 21 22  1  0  0  0  0
 36 38  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
 38 31  2  0  0  0  0
 31 32  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11  3  1  0  0  0  0
  3 30  1  0  0  0  0
 30 29  2  0  0  0  0
 29  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
 18 19  1  0  0  0  0
 33 34  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
  3  2  1  1  0  0  0
 26 19  2  0  0  0  0
  2  1  2  3  0  0  0
 27 28  1  0  0  0  0
  6  8  1  1  0  0  0
 28 17  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
 12 18  2  0  0  0  0
 36 37  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  2  0  0  0  0
 17 16  2  0  0  0  0
 22 23  1  0  0  0  0
 34 36  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 24 25  1  0  0  0  0
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 10 49  1  0  0  0  0
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 11 51  1  1  0  0  0
  9 48  1  1  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
  2 43  1  0  0  0  0
  1 41  1  0  0  0  0
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  8 47  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 35 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 23 59  1  0  0  0  0
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 15 55  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C([H])=C1[H])C1=C(C([H])=C(C([H])=C1C([H])([H])C2([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2([H])C3=C(C4=C(C(=C(O[H])C([H])=C4[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1(C([H])=C([H])[H])C(=O)[C@]2(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O4/c1-6-36-29(27-16-18(2)15-21-7-8-22-19(3)30(37)13-11-24(22)32(21)27)17-28(35(5,40)34(36)39)26-10-9-23-20(4)31(38)14-12-25(23)33(26)36/h6,11-16,28-29,37-38,40H,1,7-10,17H2,2-5H3/t28-,29+,35-,36+/m0/s1

> <INCHI_KEY>
LEKMDDSBCXUXOU-XQRROEBWSA-N

> <FORMULA>
C36H36O4

> <MOLECULAR_WEIGHT>
532.68

> <EXACT_MASS>
532.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.66502569179353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12S,13S,15R)-1-ethenyl-6,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-7,13-dimethyltetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadeca-2(11),3(8),4,6-tetraen-14-one

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
8.202054923666665

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.456583882601004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721249284749334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6992352446720886

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
161.0029

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12S,13S,15R)-1-ethenyl-6,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-7,13-dimethyltetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadeca-2(11),3(8),4,6-tetraen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -2.4620    1.3275   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.0259   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9938   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4059    2.2648   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.1193   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.4431   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187    2.5875   -3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    3.6344   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.2116   -1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2123    1.1877    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    1.2179    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2441    0.2976    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.0975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.0290    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.4989    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.5667    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4192    2.1937    3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.1084    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.4394    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    4.8814    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    6.2004    4.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    4.0058    4.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    4.4882    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    2.6391    3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.5790    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.2908    4.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.0287   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.1720   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.4404   -2.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.9552   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.1419   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0936   -3.3809   -3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -4.1646   -4.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -2.2026   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.7107   -3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -0.9919   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    1.5952    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9707    0.8366   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.6398   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.7643   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    3.5191   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    4.3516   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.2317   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.3009    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.0458    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.2462    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -1.4838    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -3.8583    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.7105    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -4.0604    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.2748    4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3258    5.1306    3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8307    3.9085    4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    5.5233    4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    4.4187    5.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9011    5.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.4007    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4690    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.4552    5.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.4670   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.5044   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -5.1537   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7561   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -4.8456   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.4938   -5.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -1.0342   -4.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.5383   -4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.7142   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.4704   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 14 13  2  0
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 32 33  2  0
 21 22  1  0
 36 38  1  0
 22 24  2  0
 24 26  1  0
 38 31  2  0
 31 32  1  0
 17 18  1  0
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 11  3  1  0
  3 30  1  0
 30 29  2  0
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 38 39  1  0
 39 40  1  0
 11 12  1  0
 26 27  1  0
  3  2  1  1
 26 19  2  0
  2  1  2  3
 27 28  1  0
  6  8  1  1
 28 17  1  0
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 34 35  1  0
 12 18  2  0
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 19 20  1  0
  4  5  2  0
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 16 56  1  0
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 10 49  1  0
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 11 51  1  1
  9 48  1  1
 39 73  1  0
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  2 43  1  0
  1 41  1  0
  1 42  1  0
  8 47  1  0
  7 44  1  0
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 25 60  1  0
 25 61  1  0
 25 62  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.462   1.327  -0.231  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.568   1.026  -1.182  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.050   0.994  -1.093  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.406   2.265  -1.911  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.353   3.119  -2.381  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.933   2.443  -2.046  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.319   2.587  -3.520  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.333   3.634  -1.368  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.579   1.212  -1.378  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.212   1.188   0.126  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.658   1.218   0.317  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.244   0.298   1.478  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.400  -1.097   1.307  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.096  -2.029   2.224  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.056  -3.499   1.968  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.811  -1.567   3.321  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.952  -0.190   3.538  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.342   0.768   2.685  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.419   2.194   3.126  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.620   3.108   2.916  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.507   4.439   3.313  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.646   4.881   3.950  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.650   6.200   4.307  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.704   4.006   4.224  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.956   4.488   4.904  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.540   2.639   3.881  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.527   1.579   4.330  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.784   0.291   4.704  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.971  -0.029  -1.998  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.634  -0.172  -1.847  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.021  -1.440  -2.322  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.163  -1.955  -1.781  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.724  -3.142  -2.254  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.103  -3.837  -3.284  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.659  -4.997  -3.747  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.094  -3.381  -3.846  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.755  -4.165  -4.950  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.684  -2.203  -3.322  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.023  -1.711  -3.836  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.830  -0.992  -2.752  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.185   1.595   0.780  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.523   1.344  -0.463  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.971   0.837  -2.180  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.408   2.640  -3.631  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.942   1.764  -4.135  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.919   3.519  -3.938  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.767   4.352  -1.718  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.670   1.232  -1.477  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.664   0.301   0.590  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.665   2.046   0.636  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.396   2.246   0.585  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.917  -1.484   0.433  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.772  -3.858   1.349  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.000  -3.711   1.456  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.064  -4.060   2.909  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.263  -2.275   4.011  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.553   2.793   2.461  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.326   5.131   3.132  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.349   6.354   4.960  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.831   3.909   4.591  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.187   5.523   4.632  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.846   4.419   5.990  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.083   1.901   5.217  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.248   1.401   3.523  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.521  -0.469   4.988  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.123   0.455   5.564  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.665  -1.467  -0.951  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.642  -3.504  -1.801  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.495  -5.154  -3.278  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.582  -4.756  -4.545  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.060  -4.846  -5.450  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.133  -3.494  -5.728  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.837  -1.034  -4.680  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.638  -2.538  -4.205  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.256  -1.714  -2.045  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.667  -0.470  -3.230  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3    1   43                                                  
CONECT    3   11   30    4    2                                             
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    9    8    7                                             
CONECT    7    6   44   45   46                                             
CONECT    8    6   47                                                       
CONECT    9   29   10    6   48                                             
CONECT   10   11    9   49   50                                             
CONECT   11   10    3   12   51                                             
CONECT   12   13   11   18                                                  
CONECT   13   14   12   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   53   54   55                                             
CONECT   16   17   14   56                                                  
CONECT   17   18   28   16                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   26   20                                                  
CONECT   20   21   19   57                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   59                                                       
CONECT   24   22   26   25                                                  
CONECT   25   24   60   61   62                                             
CONECT   26   24   27   19                                                  
CONECT   27   26   28   63   64                                             
CONECT   28   27   17   65   66                                             
CONECT   29   30    9   40                                                  
CONECT   30    3   29   31                                                  
CONECT   31   38   32   30                                                  
CONECT   32   33   31   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   69                                                       
CONECT   36   38   37   34                                                  
CONECT   37   36   70   71   72                                             
CONECT   38   36   31   39                                                  
CONECT   39   38   40   73   74                                             
CONECT   40   29   39   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -2.4620    1.3275   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.0259   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9938   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4059    2.2648   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.1193   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.4431   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187    2.5875   -3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    3.6344   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.2116   -1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2123    1.1877    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    1.2179    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2441    0.2976    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.0975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.0290    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.4989    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.5667    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.1904    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6203    3.1084    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.4394    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    4.8814    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    6.2004    4.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    4.0058    4.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    4.4882    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    2.6391    3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.5790    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.2908    4.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.0287   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.1720   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.4404   -2.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.9552   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.1419   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -3.8374   -3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -4.9969   -3.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -3.3809   -3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -4.1646   -4.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -2.2026   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.7107   -3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -0.9919   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6648    2.0458    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.2462    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -1.4838    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -3.8583    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.7105    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -4.0604    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.2748    4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.7935    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8307    3.9085    4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    5.5233    4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    4.4187    5.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9011    5.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.4007    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4690    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.4552    5.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.4670   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.5044   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -5.1537   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7561   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -4.8456   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8375   -1.0342   -4.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.5383   -4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.7142   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.4704   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
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 10 11  1  0
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  3 30  1  0
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  3  2  1  1
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  2  1  2  3
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  6  8  1  1
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 34 35  1  0
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  2 43  1  0
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 15 54  1  0
 15 55  1  0
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 25 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₄

Average Mass

532.6800 Da

Monoisotopic Mass

532.26136 Da

IUPAC Name

(1R,12S,13S,15R)-1-ethenyl-6,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-7,13-dimethyltetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadeca-2(11),3(8),4,6-tetraen-14-one

Traditional Name

(1R,12S,13S,15R)-1-ethenyl-6,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-7,13-dimethyltetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadeca-2(11),3(8),4,6-tetraen-14-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C([H])=C1[H])C1=C(C([H])=C(C([H])=C1C([H])([H])C2([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2([H])C3=C(C4=C(C(=C(O[H])C([H])=C4[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1(C([H])=C([H])[H])C(=O)[C@]2(O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H36O4/c1-6-36-29(27-16-18(2)15-21-7-8-22-19(3)30(37)13-11-24(22)32(21)27)17-28(35(5,40)34(36)39)26-10-9-23-20(4)31(38)14-12-25(23)33(26)36/h6,11-16,28-29,37-38,40H,1,7-10,17H2,2-5H3/t28-,29+,35-,36+/m0/s1

InChI Key

LEKMDDSBCXUXOU-XQRROEBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Juncus acutus	JEOL database	DellaGreca, M., et al, Tetrahedron Lett. 43, 2573 (2002)

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	6.09	ALOGPS
logP	8.2	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	161 m³·mol⁻¹	ChemAxon
Polarizability	60.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

DellaGreca, M., et al. (2002). DellaGreca, M., et al, Tetrahedron Lett. 43, 2573 (2002). Tetrahedron Lett.

Showing NP-Card for dimeric 9,10-dihydrophenanthrenoid (NP0024037)

MOL for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

3D MOL for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

3D SDF for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

3D-SDF for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

PDB for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

3D PDB for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

SMILES for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

INCHI for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

Structure for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )

3D Structure for NP0024037 (dimeric 9,10-dihydrophenanthrenoid )