NP-MRD: Showing NP-Card for aphadilactone B (NP0042834)

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Record Information

Version

1.0

Created at

2021-06-21 00:24:09 UTC

Updated at

2021-06-30 00:18:10 UTC

NP-MRD ID

NP0042834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aphadilactone B

Provided By

JEOL Database JEOL Logo

Description

Aphadilactone B belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. aphadilactone B is found in Aphanamixis grandifolia. It was first documented in 2014 (Liu, J., et al.). Based on a literature review very few articles have been published on Aphadilactone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102243D          

100104  0  0  0  0            999 V2000
    9.1212    3.8181    3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.7028    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.8405    3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    0.6892    3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -0.1760    4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.6232    2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    1.8356    1.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5151    1.4377    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.9952   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    3.2054    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.4204   -1.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5951    0.7723   -1.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5605   -0.4655   -0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2102   -1.2157   -0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -0.3825    0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2900   -0.9384    0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7330   -1.1267   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8456   -2.2304   -1.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0513   -1.9831   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1307   -3.0517   -0.7074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3228   -2.8570    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -1.7929   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4633   -3.6287    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908   -3.6272    2.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2048   -2.8524    3.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2359   -3.0861    4.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803   -2.0384    5.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9711   -4.2089    4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480   -5.2753    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3013   -6.3607    3.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8770   -5.0053    2.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.2038   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.4304   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    1.8386   -3.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    2.4319   -3.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.4129   -2.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9270    2.8245   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.5406   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.2935   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -1.6146   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.6801   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.1940   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.4844   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4818   -1.6125   -5.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -3.9701   -4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.1058   -3.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.1806   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    2.5559    1.6457 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5845    3.8287    4.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    4.7844    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9200    3.7154    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    1.8947    4.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.4627    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.5706    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    3.7457    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    3.9172   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    2.9158    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.2273   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.6825   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.4900   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5148   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.1646   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.1756    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -2.1236    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.3685    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.6633   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -1.9080    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -0.2848    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -3.1962   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.3677   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.9896   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -2.0068    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -4.0441   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -3.0414   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -0.8323   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -2.0658   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1046   -1.6301    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -4.3662    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027   -3.2128    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -1.7844    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298   -3.1761    3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305   -1.8974    6.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1374   -2.3092    6.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764   -1.0838    5.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7179   -4.4322    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -0.2224   -3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.9906   -4.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.6586   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    3.1174   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    3.8604   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    3.2134   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    4.4060   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.7903   -5.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -1.8017   -5.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -0.5485   -4.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -4.2594   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -4.5741   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -4.2389   -5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    3.5388    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    1.9958    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0  0  0  0
 17 18  1  1  0  0  0
 14 13  1  0  0  0  0
 18 19  1  0  0  0  0
  7 48  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
  4  5  2  0  0  0  0
 17 32  1  0  0  0  0
 32 39  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 39 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
  8  9  2  0  0  0  0
 43 44  1  6  0  0  0
  2 48  1  0  0  0  0
 43 45  1  0  0  0  0
 14 41  1  0  0  0  0
 46 47  2  0  0  0  0
 25 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 41 40  2  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 26  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  2  0  0  0  0
 12 13  1  0  0  0  0
 21 22  1  0  0  0  0
 40 46  1  0  0  0  0
 34 35  2  0  0  0  0
 46 43  1  0  0  0  0
 36 37  1  6  0  0  0
 43 42  1  0  0  0  0
 36 38  1  0  0  0  0
  7  6  1  0  0  0  0
  3 52  1  0  0  0  0
  7 53  1  1  0  0  0
 48 99  1  0  0  0  0
 48100  1  0  0  0  0
  8 54  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 64  1  1  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
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 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    9.1212    3.8181    3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.7028    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.8405    3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    0.6892    3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -0.1760    4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.6232    2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    1.8356    1.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5151    1.4377    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.9952   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    3.2054    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.4204   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    0.7723   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4655   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.2157   -0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -0.3825    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.9384    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -1.1267   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8456   -2.2304   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.9831   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307   -3.0517   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228   -2.8570    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -1.7929   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4633   -3.6287    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908   -3.6272    2.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2048   -2.8524    3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2359   -3.0861    4.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803   -2.0384    5.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9711   -4.2089    4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480   -5.2753    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3013   -6.3607    3.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8770   -5.0053    2.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.2038   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.4304   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    1.8386   -3.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    2.4319   -3.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.4129   -2.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9270    2.8245   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.5406   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.2935   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -1.6146   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.6801   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.1940   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.4844   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102243D          

100104  0  0  0  0            999 V2000
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  3  4  1  0  0  0  0
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 11 12  1  0  0  0  0
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  4  6  1  0  0  0  0
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 40 46  1  0  0  0  0
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 46 43  1  0  0  0  0
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  7  6  1  0  0  0  0
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 48100  1  0  0  0  0
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 38 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C2=C(C(=O)C(O2)(C([H])([H])[H])C([H])([H])[H])[C@@](C2=C([H])C(=O)C(O2)(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])[C@@]2([H])OC(=O)C([H])=C(C([H])([H])[H])C2([H])[H])\C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]1([H])OC(=O)C([H])=C(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O8/c1-24(17-29-19-26(3)21-33(42)45-29)11-9-13-28-14-16-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)15-10-12-25(2)18-30-20-27(4)22-34(43)46-30/h17-18,21-23,28-30H,9-16,19-20H2,1-8H3/b24-17+,25-18+/t28-,29+,30+,40-/m0/s1

> <INCHI_KEY>
ZFQFRRMVMSIOAK-RVZIAXNASA-N

> <FORMULA>
C40H52O8

> <MOLECULAR_WEIGHT>
660.848

> <EXACT_MASS>
660.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.48549143981575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S)-4-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-2,2-dimethyl-4,7-bis[(4E)-4-methyl-5-[(2S)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-yl]-2,3,4,5,6,7-hexahydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
7.993313143999997

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.09188322840932

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.489823237079953

> <JCHEM_PKA_STRONGEST_BASIC>
-4.572269793963392

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
189.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7S)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(4E)-4-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-en-1-yl]-6,7-dihydro-5H-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    9.1212    3.8181    3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.7028    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1106    1.8356    1.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
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 22 75  1  0
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 22 77  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  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       9.121   3.818   3.119  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.133   2.703   2.974  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.855   1.841   3.965  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.950   0.689   3.774  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.858  -0.176   4.635  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.282   0.623   2.597  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.111   1.836   1.838  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.515   1.438   0.513  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.467   1.995  -0.127  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.716   3.205   0.359  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.985   1.420  -1.447  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.595   0.772  -1.381  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.561  -0.466  -0.470  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.210  -1.216  -0.427  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.131  -0.383   0.301  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.290  -0.938   0.103  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.733  -1.127  -1.390  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.846  -2.230  -1.420  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.051  -1.983  -0.496  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.131  -3.052  -0.707  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.323  -2.857   0.210  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.296  -1.793  -0.222  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.463  -3.629   1.308  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.591  -3.627   2.307  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.205  -2.852   3.569  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.236  -3.086   4.636  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.380  -2.038   5.695  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.971  -4.209   4.614  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.748  -5.275   3.617  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.301  -6.361   3.737  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.877  -5.005   2.615  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.187   0.204  -2.004  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.274   0.430  -2.745  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.163   1.839  -3.092  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.005   2.432  -3.748  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.891   2.413  -2.528  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.927   2.825  -3.632  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.173   3.541  -1.548  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.329   1.294  -1.809  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.544  -1.615  -2.160  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.730  -1.680  -1.773  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.666  -2.194  -2.663  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.939  -2.484  -3.879  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.482  -1.613  -5.002  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.056  -3.970  -4.186  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.483  -2.106  -3.532  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.452  -2.181  -4.273  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.447   2.556   1.646  0.00  0.00           C+0
HETATM   49  H   UNK     0       9.585   3.829   4.111  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.629   4.784   2.969  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.920   3.715   2.377  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.333   1.895   4.936  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.414   2.463   2.406  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.996   0.571   0.059  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.242   3.746   1.150  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.572   3.917  -0.461  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.732   2.916   0.742  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.966   2.227  -2.191  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.700   0.683  -1.833  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.313   0.490  -2.402  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.861   1.515  -1.052  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.341  -1.165  -0.798  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.824  -0.176   0.555  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.373  -2.124   0.172  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.358  -0.369   1.375  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.158   0.663  -0.015  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.324  -1.908   0.620  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.998  -0.285   0.629  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.400  -3.196  -1.140  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.216  -2.368  -2.444  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.473  -0.990  -0.675  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.730  -2.007   0.552  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.689  -4.044  -0.548  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.474  -3.041  -1.750  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.786  -0.832  -0.344  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.750  -2.066  -1.180  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.105  -1.630   0.495  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.689  -4.366   1.522  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.503  -3.213   1.862  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.132  -1.784   3.331  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.230  -3.176   3.955  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.431  -1.897   6.221  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.137  -2.309   6.439  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.676  -1.084   5.249  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.718  -4.432   5.368  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.061  -0.222  -3.071  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.733   1.991  -4.316  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.323   3.659  -4.220  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.042   3.117  -3.212  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.253   3.860  -1.046  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.862   3.213  -0.760  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.620   4.406  -2.048  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.949  -1.790  -5.942  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.549  -1.802  -5.161  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.384  -0.549  -4.757  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.104  -4.259  -4.317  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.664  -4.574  -3.359  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.501  -4.239  -5.090  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.267   3.539   1.194  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.111   1.996   0.975  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4   52                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7   48    8    6   53                                             
CONECT    8    7    9   54                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   55   56   57                                             
CONECT   11    9   12   58   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   14   12   62   63                                             
CONECT   14   13   15   41   64                                             
CONECT   15   14   16   65   66                                             
CONECT   16   15   17   67   68                                             
CONECT   17   18   32   16   40                                             
CONECT   18   17   19   69   70                                             
CONECT   19   18   20   71   72                                             
CONECT   20   19   21   73   74                                             
CONECT   21   20   23   22                                                  
CONECT   22   21   75   76   77                                             
CONECT   23   21   24   78                                                  
CONECT   24   23   25   31   79                                             
CONECT   25   24   26   80   81                                             
CONECT   26   25   28   27                                                  
CONECT   27   26   82   83   84                                             
CONECT   28   29   26   85                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   24   29                                                       
CONECT   32   17   39   33                                                  
CONECT   33   34   32   86                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34                                                            
CONECT   36   39   34   37   38                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   90   91   92                                             
CONECT   39   32   36                                                       
CONECT   40   17   41   46                                                  
CONECT   41   42   14   40                                                  
CONECT   42   41   43                                                       
CONECT   43   44   45   46   42                                             
CONECT   44   43   93   94   95                                             
CONECT   45   43   96   97   98                                             
CONECT   46   47   40   43                                                  
CONECT   47   46                                                            
CONECT   48    7    2   99  100                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   33                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    9.1212    3.8181    3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.7028    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.8405    3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    0.6892    3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -0.1760    4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.6232    2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    1.8356    1.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5151    1.4377    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.9952   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    3.2054    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.4204   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    0.7723   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4655   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.2157   -0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -0.3825    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.9384    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -1.1267   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8456   -2.2304   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.9831   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307   -3.0517   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228   -2.8570    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -1.7929   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4633   -3.6287    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908   -3.6272    2.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2048   -2.8524    3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2359   -3.0861    4.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803   -2.0384    5.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9711   -4.2089    4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480   -5.2753    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3013   -6.3607    3.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8770   -5.0053    2.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.2038   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.4304   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    1.8386   -3.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    2.4319   -3.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.4129   -2.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9270    2.8245   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.5406   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.2935   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -1.6146   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.6801   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.1940   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.4844   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4818   -1.6125   -5.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -3.9701   -4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.1058   -3.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.1806   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    2.5559    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845    3.8287    4.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    4.7844    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9200    3.7154    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    1.8947    4.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.4627    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.5706    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    3.7457    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    3.9172   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    2.9158    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.2273   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.6825   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.4900   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5148   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.1646   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.1756    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -2.1236    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.3685    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.6633   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -1.9080    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -0.2848    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -3.1962   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.3677   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.9896   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -2.0068    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7499   -2.0658   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1046   -1.6301    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -4.3662    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027   -3.2128    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -1.7844    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298   -3.1761    3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305   -1.8974    6.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1374   -2.3092    6.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764   -1.0838    5.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7179   -4.4322    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -0.2224   -3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.9906   -4.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.6586   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    3.1174   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    3.8604   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    3.2134   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    4.4060   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.7903   -5.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -1.8017   -5.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -0.5485   -4.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -4.2594   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -4.5741   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -4.2389   -5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    3.5388    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    1.9958    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
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 38 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₈

Average Mass

660.8480 Da

Monoisotopic Mass

660.36622 Da

IUPAC Name

(4R,7S)-4-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-2,2-dimethyl-4,7-bis[(4E)-4-methyl-5-[(2S)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-yl]-2,3,4,5,6,7-hexahydro-1-benzofuran-3-one

Traditional Name

(4R,7S)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(4E)-4-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-en-1-yl]-6,7-dihydro-5H-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C2=C(C(=O)C(O2)(C([H])([H])[H])C([H])([H])[H])[C@@](C2=C([H])C(=O)C(O2)(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])[C@@]2([H])OC(=O)C([H])=C(C([H])([H])[H])C2([H])[H])\C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]1([H])OC(=O)C([H])=C(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C40H52O8/c1-24(17-29-19-26(3)21-33(42)45-29)11-9-13-28-14-16-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)15-10-12-25(2)18-30-20-27(4)22-34(43)46-30/h17-18,21-23,28-30H,9-16,19-20H2,1-8H3/b24-17+,25-18+/t28-,29+,30+,40-/m0/s1

InChI Key

ZFQFRRMVMSIOAK-RVZIAXNASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Aphanamixis grandifolia	JEOL database	Liu, J., et al. J. Org. Chem. 79, 599 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Dihydropyranone
Dicarboxylic acid or derivatives
3-furanone
Pyran
Dihydrofuran
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	7.99	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	17.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.76 m³·mol⁻¹	ChemAxon
Polarizability	75.49 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

33823966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73774589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, J., et al. (2014). Liu, J., et al. J. Org. Chem. 79, 599 (2014). J. Org. Chem..

Showing NP-Card for aphadilactone B (NP0042834)

MOL for NP0042834 (aphadilactone B)

3D MOL for NP0042834 (aphadilactone B)

3D SDF for NP0042834 (aphadilactone B)

3D-SDF for NP0042834 (aphadilactone B)

PDB for NP0042834 (aphadilactone B)

3D PDB for NP0042834 (aphadilactone B)

SMILES for NP0042834 (aphadilactone B)

INCHI for NP0042834 (aphadilactone B)

Structure for NP0042834 (aphadilactone B)

3D Structure for NP0042834 (aphadilactone B)