NP-MRD: Showing NP-Card for 18-acetoxy-5,6-deoxy-5-withenolide D (NP0025739)

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Record Information

Version

2.0

Created at

2021-06-19 17:47:02 UTC

Updated at

2021-06-29 23:50:52 UTC

NP-MRD ID

NP0025739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-acetoxy-5,6-deoxy-5-withenolide D

Provided By

JEOL Database JEOL Logo

Description

18-acetoxy-5,6-deoxy-5-withenolide D is found in Dunalia brachyacantha. 18-acetoxy-5,6-deoxy-5-withenolide D was first documented in 2001 (Bravo, J. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119473D          

 77 81  0  0  0  0            999 V2000
    5.4202    0.1711    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.4799    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.9619    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.1425    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.3968    1.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7225   -0.0838    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8846   -1.6160   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2843   -2.1264   -1.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8788   -1.4600   -2.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -0.1795   -2.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9577    0.6164   -3.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4926   -0.2506   -4.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.5986   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -2.3677   -5.9334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3212   -2.8256   -5.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -3.5621   -6.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.0409   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.4193   -4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.7819   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.4118   -3.6638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838   -3.2087   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.6846   -1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3229    1.3300   -1.6970 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2549    0.3620    1.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920   -0.9888    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.3130    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.8786    2.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7803    0.0113    1.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1557    0.5453    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1930    0.2453    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.2155    2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.8395    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.3377    3.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.7142    4.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.9812    3.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -0.8996    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7975   -1.9476   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0093   -1.1524   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -0.4834   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5248   -4.0608   -7.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3314   -3.8175   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5234   -2.5498   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5202   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    2.2542   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.6581   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    2.4475    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.8328   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.4588   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.2681    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.7959    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.9495    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.4222    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.9087    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -1.0285    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.0193    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    0.4595    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931    0.8268   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -0.8184    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1507    1.2359    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835    1.9544    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
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 20 21  1  1  0  0  0
 18 19  2  0  0  0  0
 16 14  1  0  0  0  0
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  6  5  1  1  0  0  0
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 12 11  1  0  0  0  0
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  9 10  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 31  2  0  0  0  0
 31 30  1  0  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
 10 22  1  0  0  0  0
 29 69  1  6  0  0  0
  6 22  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
  6  7  1  0  0  0  0
 35 36  2  0  0  0  0
  7  8  1  0  0  0  0
 26 28  1  1  0  0  0
 17 16  2  0  0  0  0
  5  4  1  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 17 55  1  0  0  0  0
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 11 50  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
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  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 27 65  1  0  0  0  0
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 28 68  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    5.4202    0.1711    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.4799    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.9619    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.1425    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.3968    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.0838    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8846   -1.6160   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -2.1264   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -1.4600   -2.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -0.1795   -2.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9577    0.6164   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -0.2506   -4.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.5986   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -2.3677   -5.9334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3212   -2.8256   -5.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -3.5621   -6.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.0409   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.4193   -4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.7819   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.4118   -3.6638 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7382   -1.0285    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.0193    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9931    0.8268   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5049    2.8467    3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1507    1.2359    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835    1.9544    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25  6  1  0
 20 21  1  1
 18 19  2  0
 16 14  1  0
 14 15  1  0
 20  9  1  0
  6  5  1  1
 13 12  2  0
 25 26  1  0
 12 11  1  0
 26 29  1  0
 29 37  1  0
 11 10  1  0
  9 10  1  0
 14 13  1  0
 20 18  1  0
 20 13  1  0
 29 30  1  0
 37 35  1  0
 35 33  1  0
 33 31  2  0
 31 30  1  0
  9  8  1  0
 26 27  1  0
 10 22  1  0
 29 69  1  6
  6 22  1  0
 31 32  1  0
 33 34  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 26 28  1  1
 17 16  2  0
  5  4  1  0
 17 18  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 23 24  1  0
  2  3  2  0
 17 55  1  0
 16 54  1  0
 14 52  1  6
 12 51  1  0
 11 49  1  0
 11 50  1  0
  9 47  1  6
 10 48  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  6
 15 53  1  0
  5 41  1  0
  5 42  1  0
 30 70  1  0
 30 71  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 28 68  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306192119473D          

 77 81  0  0  0  0            999 V2000
    5.4202    0.1711    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.4799    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.9619    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.1425    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.3968    1.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7225   -0.0838    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8846   -1.6160   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2843   -2.1264   -1.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8788   -1.4600   -2.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -0.1795   -2.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9577    0.6164   -3.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4926   -0.2506   -4.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.5986   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -2.3677   -5.9334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3212   -2.8256   -5.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -3.5621   -6.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.0409   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.4193   -4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.7819   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.4118   -3.6638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838   -3.2087   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.6846   -1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3229    1.3300   -1.6970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9985    1.5995   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7790    0.2882    0.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2549    0.3620    1.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920   -0.9888    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.3130    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.8786    2.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7803    0.0113    1.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1557    0.5453    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1930    0.2453    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.2155    2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.8395    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.3377    3.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.7142    4.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.9812    3.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -0.8996    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    0.4466    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    0.7500   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.1376    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.4754    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.9000   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.1621    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.9476   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -3.2160   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.1524   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -0.4834   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.4012   -3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.1143   -4.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.2814   -5.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.7209   -6.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0805   -5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -4.0608   -7.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -4.8959   -5.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.8175   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.9185   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.5498   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5202   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    2.2542   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.6581   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    2.4475    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.8328   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.4588   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.2681    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.7959    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.9495    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.4222    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.9087    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -1.0285    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.0193    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    0.4595    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931    0.8268   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -0.8184    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    2.8467    3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1507    1.2359    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835    1.9544    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 25  6  1  0  0  0  0
 20 21  1  1  0  0  0
 18 19  2  0  0  0  0
 16 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20  9  1  0  0  0  0
  6  5  1  1  0  0  0
 13 12  2  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
 26 29  1  0  0  0  0
 29 37  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 13  1  0  0  0  0
 29 30  1  0  0  0  0
 37 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  2  0  0  0  0
 31 30  1  0  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
 10 22  1  0  0  0  0
 29 69  1  6  0  0  0
  6 22  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
  6  7  1  0  0  0  0
 35 36  2  0  0  0  0
  7  8  1  0  0  0  0
 26 28  1  1  0  0  0
 17 16  2  0  0  0  0
  5  4  1  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 17 55  1  0  0  0  0
 16 54  1  0  0  0  0
 14 52  1  6  0  0  0
 12 51  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  6  0  0  0
 15 53  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 28 68  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C1=C([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-16-14-26(37-27(34)17(16)2)29(5,35)24-10-8-21-19-6-7-22-23(32)9-11-25(33)28(22,4)20(19)12-13-30(21,24)15-36-18(3)31/h7,9,11,19-21,23-24,26,32,35H,6,8,10,12-15H2,1-5H3/t19-,20+,21-,23+,24-,26-,28-,29-,30-/m1/s1

> <INCHI_KEY>
IKBRDIVHAKINMW-HGWFTDLISA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.70067863693598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,6S,10S,11R,14S,15R)-14-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-15-yl]methyl acetate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.452766347999999

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.3221921563639

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631734422997269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1591120273346114

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
139.42180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,6S,10S,11R,14S,15R)-14-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-15-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    5.4202    0.1711    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.4799    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.9619    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.1425    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.3968    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.0838    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8846   -1.6160   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -2.1264   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -1.4600   -2.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -0.1795   -2.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9577    0.6164   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -0.2506   -4.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.5986   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -2.3677   -5.9334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3212   -2.8256   -5.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -3.5621   -6.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.0409   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.4193   -4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.7819   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.4118   -3.6638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838   -3.2087   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.6846   -1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3229    1.3300   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    1.5995   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.2882    0.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2549    0.3620    1.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920   -0.9888    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.3130    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.8786    2.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7803    0.0113    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    0.5453    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1930    0.2453    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.2155    2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.8395    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.3377    3.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.7142    4.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.9812    3.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -0.8996    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    0.4466    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    0.7500   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.1376    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.4754    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.9000   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.1621    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.9476   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -3.2160   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.1524   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -0.4834   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.4012   -3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.1143   -4.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.2814   -5.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.7209   -6.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0805   -5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -4.0608   -7.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -4.8959   -5.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.8175   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.9185   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.5498   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5202   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    2.2542   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.6581   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    2.4475    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.8328   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.4588   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.2681    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.7959    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.9495    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.4222    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.9087    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -1.0285    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.0193    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    0.4595    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931    0.8268   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -0.8184    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    2.8467    3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1507    1.2359    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835    1.9544    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25  6  1  0
 20 21  1  1
 18 19  2  0
 16 14  1  0
 14 15  1  0
 20  9  1  0
  6  5  1  1
 13 12  2  0
 25 26  1  0
 12 11  1  0
 26 29  1  0
 29 37  1  0
 11 10  1  0
  9 10  1  0
 14 13  1  0
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 20 13  1  0
 29 30  1  0
 37 35  1  0
 35 33  1  0
 33 31  2  0
 31 30  1  0
  9  8  1  0
 26 27  1  0
 10 22  1  0
 29 69  1  6
  6 22  1  0
 31 32  1  0
 33 34  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 26 28  1  1
 17 16  2  0
  5  4  1  0
 17 18  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 23 24  1  0
  2  3  2  0
 17 55  1  0
 16 54  1  0
 14 52  1  6
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 11 49  1  0
 11 50  1  0
  9 47  1  6
 10 48  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  6
 15 53  1  0
  5 41  1  0
  5 42  1  0
 30 70  1  0
 30 71  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 28 68  1  0
  1 38  1  0
  1 39  1  0
  1 40  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       5.420   0.171   0.869  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.089   0.480   1.484  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.938   0.962   2.596  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.095   0.143   0.619  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.760   0.397   1.103  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.723  -0.084   0.047  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.885  -1.616  -0.161  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.284  -2.126  -1.472  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.879  -1.460  -2.734  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.671  -0.180  -2.386  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.958   0.616  -3.666  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.493  -0.251  -4.764  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.434  -1.599  -4.773  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.027  -2.368  -5.933  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.321  -2.826  -5.584  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.225  -3.562  -6.323  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.181  -4.041  -5.638  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.773  -3.419  -4.352  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.298  -3.782  -3.866  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.733  -2.412  -3.664  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.784  -3.209  -2.864  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.005   0.685  -1.299  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.323   1.330  -1.697  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.999   1.599  -0.366  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.779   0.288   0.405  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.255   0.362   1.892  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.092  -0.989   2.610  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.436   1.313   2.588  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.730   0.879   2.024  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.780   0.011   1.337  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.156   0.545   1.648  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.193   0.245   0.602  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.376   1.216   2.800  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.675   1.839   3.223  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.289   1.338   3.818  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.519   1.714   4.961  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.038   0.981   3.436  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.493  -0.900   0.663  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.215   0.447   1.568  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.548   0.750  -0.049  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.637  -0.138   2.048  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.663   1.475   1.272  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.944  -1.900  -0.146  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.428  -2.162   0.669  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.798  -1.948  -1.468  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.377  -3.216  -1.499  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.009  -1.152  -3.337  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.646  -0.483  -1.980  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.691   1.401  -3.443  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.056   1.114  -4.038  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.960   0.281  -5.591  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.128  -1.721  -6.813  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.774  -2.080  -5.154  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.525  -4.061  -7.241  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.606  -4.896  -5.970  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.331  -3.817  -2.075  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.330  -3.918  -3.494  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.523  -2.550  -2.397  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.690   1.520  -1.092  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.178   2.254  -2.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.942   0.658  -2.301  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.527   2.447   0.143  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.056   1.833  -0.518  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.422  -0.459  -0.077  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.042  -1.268   2.724  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.606  -1.796   2.079  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.484  -0.950   3.632  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.822   1.422   3.480  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.773   1.909   1.646  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.738  -1.028   1.679  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.616   0.019   0.254  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.214   0.460   0.926  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.993   0.827  -0.304  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.164  -0.818   0.341  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.505   2.847   3.620  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.151   1.236   4.003  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.383   1.954   2.400  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   41   42                                             
CONECT    6   25    5   22    7                                             
CONECT    7    6    8   43   44                                             
CONECT    8    9    7   45   46                                             
CONECT    9   20   10    8   47                                             
CONECT   10   11    9   22   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   13   11   51                                                  
CONECT   13   12   14   20                                                  
CONECT   14   16   15   13   52                                             
CONECT   15   14   53                                                       
CONECT   16   14   17   54                                                  
CONECT   17   16   18   55                                                  
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   21    9   18   13                                             
CONECT   21   20   56   57   58                                             
CONECT   22   10    6   23   59                                             
CONECT   23   22   24   60   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   24    6   26   64                                             
CONECT   26   25   29   27   28                                             
CONECT   27   26   65   66   67                                             
CONECT   28   26   68                                                       
CONECT   29   26   37   30   69                                             
CONECT   30   29   31   70   71                                             
CONECT   31   33   30   32                                                  
CONECT   32   31   72   73   74                                             
CONECT   33   35   31   34                                                  
CONECT   34   33   75   76   77                                             
CONECT   35   37   33   36                                                  
CONECT   36   35                                                            
CONECT   37   29   35                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
    5.4202    0.1711    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.4799    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.9619    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.1425    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.3968    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.0838    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8846   -1.6160   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -2.1264   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -1.4600   -2.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -0.1795   -2.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9577    0.6164   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -0.2506   -4.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.5986   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -2.3677   -5.9334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3212   -2.8256   -5.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -3.5621   -6.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.0409   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.4193   -4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.7819   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.4118   -3.6638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838   -3.2087   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.6846   -1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3229    1.3300   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    1.5995   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.2882    0.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2549    0.3620    1.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920   -0.9888    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.3130    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.8786    2.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7803    0.0113    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

[(1S,2R,6S,10S,11R,14S,15R)-14-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-15-yl]methyl acetate

Traditional Name

[(1S,2R,6S,10S,11R,14S,15R)-14-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-15-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C1=C([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O7/c1-16-14-26(37-27(34)17(16)2)29(5,35)24-10-8-21-19-6-7-22-23(32)9-11-25(33)28(22,4)20(19)12-13-30(21,24)15-36-18(3)31/h7,9,11,19-21,23-24,26,32,35H,6,8,10,12-15H2,1-5H3/t19-,20+,21-,23+,24-,26-,28-,29-,30-/m1/s1

InChI Key

IKBRDIVHAKINMW-HGWFTDLISA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dunalia brachyacantha	JEOL database	Bravo, J. A., et al, J. Nat. Prod. 64, 720 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.57	ALOGPS
logP	3.45	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.42 m³·mol⁻¹	ChemAxon
Polarizability	56.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Bravo, J. A., et al. (2001). Bravo, J. A., et al, J. Nat. Prod. 64, 720 (2001). J. Nat. Prod..

Showing NP-Card for 18-acetoxy-5,6-deoxy-5-withenolide D (NP0025739)

MOL for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

3D MOL for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

3D SDF for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

3D-SDF for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

PDB for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

3D PDB for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

SMILES for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

INCHI for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

Structure for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)

3D Structure for NP0025739 (18-acetoxy-5,6-deoxy-5-withenolide D)