NP-MRD: Showing NP-Card for BA derivative 3e (NP0351659)

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Record Information

Version

2.0

Created at

2025-10-11 08:01:35 UTC

Updated at

2025-12-20 01:41:08 UTC

NP-MRD ID

NP0351659

Natural Product DOI

https://doi.org/10.57994/4727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BA derivative 3e

Description

3Beta-E-feruloylbetulinic acid is also known as 3β-e-feruloylbetulinate. Based on a literature review very few articles have been published on 3beta-E-feruloylbetulinic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

102107  0  0  0  0            999 V2000
    5.3776    1.8708   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.6680   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.0546   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -0.0689   -4.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9492    0.1903   -5.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6216    0.4846   -6.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5618   -0.1550   -5.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5664   -1.6649   -5.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.5650   -5.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.9644   -7.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.3916   -5.8450 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2140   -0.1450   -4.7332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7198    0.1219   -3.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    1.6714   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3384   -3.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7818   -0.0854   -1.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9419   -0.7551   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4443   -0.3794   -0.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4216   -0.8611    0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3911   -2.3990    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -0.2379    1.8314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7162   -0.3580    3.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1103    0.2222    2.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9098   -0.0073    4.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    0.9081    5.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.9017    5.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    0.4919    6.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    1.2210    7.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.9000    8.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.4208    8.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -0.6860    9.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    0.3721   10.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    0.0855   11.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    1.7002   10.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    2.6362   10.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    4.0004   10.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.9581    9.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.3916    1.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1138    0.4532    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.8287    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.2705    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4883   -0.7113   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6466   -0.2206   -2.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1604   -0.6748   -2.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1580   -2.2013   -2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.2581   -4.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1277    2.3389   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    2.4358   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.0132   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -0.2450   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.5207   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -1.1401   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.7051   -6.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.0215   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.0958   -7.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    1.5702   -6.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.9400   -7.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    1.4875   -5.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.1130   -6.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -1.2164   -4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.2929   -4.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    2.2367   -3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    2.0293   -3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    2.0034   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.4229   -3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.9888   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -0.4866   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -1.8380   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.4577    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.7122   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.7089    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -2.8996    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.8410    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.7061    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.8279    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -1.3958    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    0.1697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    1.3041    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.3988    5.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    2.1234    7.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.2576    8.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311   -1.7075   10.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018    0.9556   12.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    4.6149   11.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    4.2745   10.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    4.2132    9.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    2.9756    8.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.5240    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    0.0142    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.4751    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.4735    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.2988    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -1.8366    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.8177    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7941   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -0.2774   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.5472   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.8710   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -2.4167   -3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -2.6535   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.7720   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    1.3491   -4.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  6  0  0  0
 43 44  1  0  0  0  0
 19 20  1  1  0  0  0
 18 44  1  0  0  0  0
 44 45  1  6  0  0  0
  4  2  1  0  0  0  0
 15 46  1  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 38 40  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  2  3  0  0  0
 11  7  1  0  0  0  0
  2  3  1  0  0  0  0
 46  7  1  0  0  0  0
 23 24  1  0  0  0  0
 19 41  1  0  0  0  0
 13 14  1  1  0  0  0
 19 18  1  0  0  0  0
  7  8  1  1  0  0  0
 41 42  1  0  0  0  0
  8  9  2  0  0  0  0
 18 17  1  0  0  0  0
  8 10  1  0  0  0  0
 44 13  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
 25 27  1  0  0  0  0
  6  5  1  0  0  0  0
 27 28  2  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
 46  4  1  0  0  0  0
 25 26  2  0  0  0  0
 15 16  1  0  0  0  0
 29 30  2  0  0  0  0
 19 21  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  2  0  0  0  0
 21 22  1  0  0  0  0
 32 34  1  0  0  0  0
 15 13  1  0  0  0  0
 34 37  2  0  0  0  0
 37 29  1  0  0  0  0
 41 38  1  0  0  0  0
 32 33  1  0  0  0  0
 38 23  1  0  0  0  0
 34 35  1  0  0  0  0
 42 43  1  0  0  0  0
 35 36  1  0  0  0  0
 41 94  1  6  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 18 70  1  1  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 15 65  1  6  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 46102  1  6  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  5 53  1  0  0  0  0
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 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    5.3776    1.8708   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.6680   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.0546   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -0.0689   -4.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9492    0.1903   -5.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.4846   -6.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.1550   -5.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5664   -1.6649   -5.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.5650   -5.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.9644   -7.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.3916   -5.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.1450   -4.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    0.1219   -3.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    1.6714   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3384   -3.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7818   -0.0854   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.7551   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.3794   -0.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4216   -0.8611    0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3911   -2.3990    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -0.2379    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.3580    3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.2222    2.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9098   -0.0073    4.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    0.9081    5.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.9017    5.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    0.4919    6.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    1.2210    7.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.9000    8.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.4208    8.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -0.6860    9.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    0.3721   10.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    0.0855   11.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    1.7002   10.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    2.6362   10.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    4.0004   10.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.9581    9.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.3916    1.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1138    0.4532    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.8287    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.2705    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4883   -0.7113   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119593D          

102107  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
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 13 14  1  1  0  0  0
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  7  8  1  1  0  0  0
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  8  9  2  0  0  0  0
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 44 13  1  0  0  0  0
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  7  6  1  0  0  0  0
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 27 28  2  0  0  0  0
  5  4  1  0  0  0  0
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 46  4  1  0  0  0  0
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 42 43  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C5[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
UXUVZTGGSMRNDQ-YMUSRRSASA-N

> <FORMULA>
C40H56O6

> <MOLECULAR_WEIGHT>
632.882

> <EXACT_MASS>
632.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.96893312473496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
9.212393210666665

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867764266059899

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748309146153036

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245552894

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
180.6373

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    5.3776    1.8708   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.6680   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.0546   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -0.0689   -4.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9492    0.1903   -5.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.4846   -6.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.1550   -5.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5664   -1.6649   -5.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.5650   -5.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1391    0.3916   -5.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.1450   -4.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 87  1  0
 33 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  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       5.378   1.871  -2.908  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.590   0.668  -3.468  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.894  -0.055  -3.234  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.607  -0.069  -4.367  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.949   0.190  -5.860  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.622   0.485  -6.579  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.562  -0.155  -5.677  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.566  -1.665  -5.972  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.985  -2.565  -5.264  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.062  -1.964  -7.187  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.139   0.392  -5.845  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.214  -0.145  -4.733  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.720   0.122  -3.271  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.608   1.671  -3.067  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.229  -0.338  -3.149  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.782  -0.085  -1.742  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.942  -0.755  -0.651  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.444  -0.379  -0.719  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.422  -0.861   0.532  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.391  -2.399   0.702  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.179  -0.238   1.831  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.716  -0.358   3.063  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.110   0.222   2.831  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.910  -0.007   4.011  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.795   0.908   5.004  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.089   1.902   5.008  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.688   0.492   6.105  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.747   1.221   7.229  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.614   0.900   8.371  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.842  -0.421   8.785  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.652  -0.686   9.890  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.222   0.372  10.583  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.012   0.086  11.663  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.001   1.700  10.205  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.626   2.636  10.989  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.423   4.000  10.638  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.189   1.958   9.098  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.831  -0.392   1.590  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.114   0.453   1.349  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.317  -1.829   1.867  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.871  -0.271   0.348  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.488  -0.711  -0.994  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.647  -0.221  -2.178  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.160  -0.675  -2.154  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.158  -2.201  -2.467  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.096   0.258  -4.283  0.00  0.00           C+0
HETATM   47  H   UNK     0       6.128   2.339  -2.276  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.465   2.436  -3.056  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.711  -1.013  -2.738  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.401  -0.245  -4.186  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.579   0.521  -2.603  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.727  -1.140  -4.158  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.418  -0.705  -6.286  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.648   1.022  -6.010  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.633   0.096  -7.602  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.474   1.570  -6.641  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.143  -2.940  -7.240  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.145   1.488  -5.832  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.719   0.113  -6.819  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.100  -1.216  -4.913  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.782   0.293  -4.872  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.234   2.237  -3.761  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.410   2.029  -3.249  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.900   2.003  -2.070  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.261  -1.423  -3.280  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.852   0.989  -1.541  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.798  -0.487  -1.663  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.079  -1.838  -0.725  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.370  -0.458   0.311  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.430   0.712  -0.610  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.440  -2.709   1.749  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.223  -2.900   0.204  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.534  -2.841   0.324  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.141  -0.706   2.071  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.385   0.828   1.666  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.789  -1.396   3.406  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.236   0.170   3.897  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.013   1.304   2.661  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.283  -0.399   5.946  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.144   2.123   7.327  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.384  -1.258   8.264  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.831  -1.708  10.211  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.302   0.956  12.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.980   4.615  11.352  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.365   4.274  10.717  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.815   4.213   9.638  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.994   2.976   8.775  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.724   0.524   2.256  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.755   0.014   0.578  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.864   1.475   1.042  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.533  -2.474   2.264  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.719  -2.299   0.964  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.123  -1.837   2.610  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.722   0.818   0.241  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.629  -1.794  -1.040  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.485  -0.277  -1.120  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.129  -0.547  -3.107  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.714   0.871  -2.168  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.561  -2.417  -3.460  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.834  -2.654  -2.409  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.797  -2.772  -1.797  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.021   1.349  -4.215  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   46   52                                             
CONECT    5    6    4   53   54                                             
CONECT    6    7    5   55   56                                             
CONECT    7   11   46    8    6                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   57                                                       
CONECT   11   12    7   58   59                                             
CONECT   12   13   11   60   61                                             
CONECT   13   12   14   44   15                                             
CONECT   14   13   62   63   64                                             
CONECT   15   46   16   13   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   18   16   68   69                                             
CONECT   18   44   19   17   70                                             
CONECT   19   20   41   18   21                                             
CONECT   20   19   71   72   73                                             
CONECT   21   19   22   74   75                                             
CONECT   22   23   21   76   77                                             
CONECT   23   22   24   38   78                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   79                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   81                                                  
CONECT   31   30   32   82                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   83                                                       
CONECT   34   32   37   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   84   85   86                                             
CONECT   37   34   29   87                                                  
CONECT   38   39   40   41   23                                             
CONECT   39   38   88   89   90                                             
CONECT   40   38   91   92   93                                             
CONECT   41   19   42   38   94                                             
CONECT   42   41   43   95   96                                             
CONECT   43   44   42   97   98                                             
CONECT   44   43   18   45   13                                             
CONECT   45   44   99  100  101                                             
CONECT   46   15    7    4  102                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    5.3776    1.8708   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.6680   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.0546   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -0.0689   -4.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9492    0.1903   -5.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.4846   -6.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.1550   -5.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5664   -1.6649   -5.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.5650   -5.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.9644   -7.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.3916   -5.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.1450   -4.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    0.1219   -3.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    1.6714   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3384   -3.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7818   -0.0854   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.7551   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.3794   -0.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4216   -0.8611    0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3911   -2.3990    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -0.2379    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.3580    3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.2222    2.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9098   -0.0073    4.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    0.9081    5.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.9017    5.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    0.4919    6.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    1.2210    7.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.9000    8.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.4208    8.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -0.6860    9.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    0.3721   10.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    0.0855   11.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    1.7002   10.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    2.6362   10.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    4.0004   10.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.9581    9.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.3916    1.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1138    0.4532    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.8287    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.2705    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4883   -0.7113   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.2206   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -0.6748   -2.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1580   -2.2013   -2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.2581   -4.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1277    2.3389   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    2.4358   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.0132   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -0.2450   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.5207   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -1.1401   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.7051   -6.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.0215   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.0958   -7.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    1.5702   -6.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.9400   -7.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    1.4875   -5.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.1130   -6.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -1.2164   -4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.2929   -4.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    2.2367   -3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    2.0293   -3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    2.0034   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.4229   -3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.9888   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -0.4866   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -1.8380   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.4577    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.7122   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.7089    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -2.8996    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.8410    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.7061    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.8279    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -1.3958    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    0.1697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    1.3041    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.3988    5.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    2.1234    7.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.2576    8.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311   -1.7075   10.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018    0.9556   12.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    4.6149   11.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    4.2745   10.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    4.2132    9.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    2.9756    8.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.5240    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    0.0142    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.4751    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.4735    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.2988    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -1.8366    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.8177    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7941   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -0.2774   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.5472   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.8710   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -2.4167   -3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -2.6535   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.7720   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    1.3491   -4.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  6
 43 44  1  0
 19 20  1  1
 18 44  1  0
 44 45  1  6
  4  2  1  0
 15 46  1  0
 22 23  1  0
 13 12  1  0
 38 40  1  0
 12 11  1  0
  2  1  2  3
 11  7  1  0
  2  3  1  0
 46  7  1  0
 23 24  1  0
 19 41  1  0
 13 14  1  1
 19 18  1  0
  7  8  1  1
 41 42  1  0
  8  9  2  0
 18 17  1  0
  8 10  1  0
 44 13  1  0
 24 25  1  0
  7  6  1  0
 25 27  1  0
  6  5  1  0
 27 28  2  0
  5  4  1  0
 28 29  1  0
 46  4  1  0
 25 26  2  0
 15 16  1  0
 29 30  2  0
 19 21  1  0
 30 31  1  0
 16 17  1  0
 31 32  2  0
 21 22  1  0
 32 34  1  0
 15 13  1  0
 34 37  2  0
 37 29  1  0
 41 38  1  0
 32 33  1  0
 38 23  1  0
 34 35  1  0
 42 43  1  0
 35 36  1  0
 41 94  1  6
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 18 70  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 15 65  1  6
 12 60  1  0
 12 61  1  0
 11 58  1  0
 11 59  1  0
 46102  1  6
  6 55  1  0
  6 56  1  0
  5 53  1  0
  5 54  1  0
  4 52  1  6
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 23 78  1  6
 40 91  1  0
 40 92  1  0
 40 93  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 10 57  1  0
 27 79  1  0
 28 80  1  0
 30 81  1  0
 31 82  1  0
 37 87  1  0
 33 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b-e-Feruloylbetulinate	Generator
3b-e-Feruloylbetulinic acid	Generator
3beta-e-Feruloylbetulinate	Generator
3Β-e-feruloylbetulinate	Generator
3Β-e-feruloylbetulinic acid	Generator

Chemical Formula

C₄₀H₅₆O₆

Average Mass

632.8820 Da

Monoisotopic Mass

632.40769 Da

IUPAC Name

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C5[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1

InChI Key

UXUVZTGGSMRNDQ-YMUSRRSASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)	[email protected]	Yanbian University	Cheng-Hua Jin	2025-10-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	[email protected]	Yanbian University	Cheng-Hua Jin	2025-10-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Methoxybenzene
Styrene
Phenol ether
Phenoxy compound
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.19	ALOGPS
logP	9.21	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	180.64 m³·mol⁻¹	ChemAxon
Polarizability	74.97 Å³	ChemAxon
Number of Rings	6	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

552347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for BA derivative 3e (NP0351659)

MOL for NP0351659 (BA derivative 3e)

3D MOL for NP0351659 (BA derivative 3e)

3D SDF for NP0351659 (BA derivative 3e)

3D-SDF for NP0351659 (BA derivative 3e)

PDB for NP0351659 (BA derivative 3e)

3D PDB for NP0351659 (BA derivative 3e)

SMILES for NP0351659 (BA derivative 3e)

INCHI for NP0351659 (BA derivative 3e)

Structure for NP0351659 (BA derivative 3e)

3D Structure for NP0351659 (BA derivative 3e)