NP-MRD: Showing NP-Card for Briaexcavatolide K (NP0025541)

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Record Information

Version

2.0

Created at

2021-06-19 17:38:17 UTC

Updated at

2021-06-29 23:50:34 UTC

NP-MRD ID

NP0025541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Briaexcavatolide K

Provided By

JEOL Database JEOL Logo

Description

Briaexcavatolide K is found in Briareum excavatum. Briaexcavatolide K was first documented in 2001 (Sung, P.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

 81 83  0  0  0  0            999 V2000
    0.1409   -4.7528   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -3.6318    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.7735    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.4416    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.2483    1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3543   -1.0341    1.9143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4592   -0.7923    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7094   -0.7781    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.5213    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5182    1.7256    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.4680   -0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4951    1.7724   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7120    2.9107   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    4.1075   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    5.1039    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    4.3415   -1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.9441   -2.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5626    0.1325   -3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.1700   -3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5767    2.4743   -2.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9455    3.3277   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8353   -1.3905   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -2.7631   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.8852   -4.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -2.4445   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    1.3547   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.3660   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.1651   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    0.1010   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.2040   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -1.1273   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.5417   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 21  1  0  0  0  0
  9 10  1  0  0  0  0
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  7  8  1  0  0  0  0
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 34 29  1  0  0  0  0
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  6  5  1  0  0  0  0
 31 32  1  0  0  0  0
 17 39  1  0  0  0  0
 31 33  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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  4  2  1  0  0  0  0
 39 40  1  0  0  0  0
  2  1  1  0  0  0  0
  7  9  1  0  0  0  0
  2  3  2  0  0  0  0
 34 35  1  1  0  0  0
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M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
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   -0.1379   -3.6318    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2073    0.5213    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5182    1.7256    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5728   -2.5469    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.9280    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -3.6493    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.6977    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.8922    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.4853    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    2.6747   -5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    4.1934   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    3.5011   -4.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.3667   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0
  9 10  1  0
  9 11  1  0
  7  8  1  0
 21 22  1  0
 17 18  1  6
 11 34  1  0
 12 13  1  0
 21 20  2  0
 24 25  1  0
 20 19  1  0
 29 30  1  0
 34  5  1  0
  5  4  1  0
 11 12  1  0
 39 41  1  1
 12 17  1  0
 11 54  1  6
 19 17  1  0
 37 38  2  0
 25 26  1  0
 34 29  1  0
 26 27  1  0
  6  7  1  0
 26 28  2  0
 29 24  1  0
 30 31  1  0
  6  5  1  0
 31 32  1  0
 17 39  1  0
 31 33  2  0
 39 37  1  0
 13 14  1  0
 37 36  1  0
 14 15  1  0
 14 16  2  0
 24 23  1  0
  4  2  1  0
 39 40  1  0
  2  1  1  0
  7  9  1  0
  2  3  2  0
 34 35  1  1
 12 55  1  6
 19 36  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  9 50  1  6
  5 45  1  1
 29 71  1  6
 24 67  1  1
 23 65  1  0
 23 66  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 20 61  1  0
 19 60  1  6
 40 78  1  0
 40 79  1  0
 40 80  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
  8 49  1  0
 18 59  1  0
 41 81  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306192119383D          

 81 83  0  0  0  0            999 V2000
    0.1409   -4.7528   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -3.6318    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.7735    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.4416    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.2483    1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3543   -1.0341    1.9143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4592   -0.7923    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7094   -0.7781    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.5213    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5182    1.7256    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.4680   -0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4951    1.7724   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7120    2.9107   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    4.1075   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    5.1039    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    4.3415   -1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.9441   -2.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2664    2.8143   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.6520   -3.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3235   -0.5179   -3.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.6899   -3.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.0197   -3.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.3576   -3.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5000    0.1837   -1.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7911   -0.4904   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.3009   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.5447   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    1.5208   -2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -0.6625   -0.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6320   -1.1144    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -2.3753    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -2.6343    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -3.1875   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.0512    0.2488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9880    1.0692    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.1325   -3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.1700   -3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    1.0537   -2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    2.4743   -2.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9191    3.2434   -4.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    3.3277   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -4.5490   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -4.8751   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -5.6796    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -1.4231    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.9241    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.2146    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -1.6221    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.6594    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.5609   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.6332    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.9329    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    1.5714    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.3487   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    1.7897   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    6.0471    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    5.2830    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    4.7364    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    3.5604   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    0.9417   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -1.3905   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -2.7631   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.8852   -4.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -2.4445   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    1.3547   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.3660   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.1651   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    0.1010   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.2040   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -1.1273   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.5417   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.5469    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.9280    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -3.6493    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.6977    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.8922    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.4853    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    2.6747   -5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    4.1934   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    3.5011   -4.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.3667   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  6  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 21 20  2  0  0  0  0
 24 25  1  0  0  0  0
 20 19  1  0  0  0  0
 29 30  1  0  0  0  0
 34  5  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 39 41  1  1  0  0  0
 12 17  1  0  0  0  0
 11 54  1  6  0  0  0
 19 17  1  0  0  0  0
 37 38  2  0  0  0  0
 25 26  1  0  0  0  0
 34 29  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7  1  0  0  0  0
 26 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 31  1  0  0  0  0
  6  5  1  0  0  0  0
 31 32  1  0  0  0  0
 17 39  1  0  0  0  0
 31 33  2  0  0  0  0
 39 37  1  0  0  0  0
 13 14  1  0  0  0  0
 37 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 24 23  1  0  0  0  0
  4  2  1  0  0  0  0
 39 40  1  0  0  0  0
  2  1  1  0  0  0  0
  7  9  1  0  0  0  0
  2  3  2  0  0  0  0
 34 35  1  1  0  0  0
 12 55  1  6  0  0  0
 19 36  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  6  0  0  0
  9 50  1  6  0  0  0
  5 45  1  1  0  0  0
 29 71  1  6  0  0  0
 24 67  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 20 61  1  0  0  0  0
 19 60  1  6  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  8 49  1  0  0  0  0
 18 59  1  0  0  0  0
 41 81  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  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
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025541

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19+,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1

> <INCHI_KEY>
ZHECUSALRKIRAJ-PHCICLSSSA-N

> <FORMULA>
C28H40O13

> <MOLECULAR_WEIGHT>
584.615

> <EXACT_MASS>
584.246891348

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.59898306882909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.521762044000001

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.499606746914782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.137253425096057

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8607037219348657

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
136.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    0.1409   -4.7528   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -3.6318    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.7735    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.4416    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.2483    1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3543   -1.0341    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.7923    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7094   -0.7781    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.5213    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5182    1.7256    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.4680   -0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4951    1.7724   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7120    2.9107   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    4.1075   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    5.1039    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    4.3415   -1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.9441   -2.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2664    2.8143   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.6520   -3.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3235   -0.5179   -3.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.6899   -3.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.0197   -3.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.3576   -3.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.1837   -1.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7911   -0.4904   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.3009   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.5447   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    1.5208   -2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6320   -1.1144    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -2.3753    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -2.6343    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -3.1875   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.0512    0.2488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9880    1.0692    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.1325   -3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.1700   -3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    1.0537   -2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    2.4743   -2.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9191    3.2434   -4.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    3.3277   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -4.5490   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -4.8751   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -5.6796    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -1.4231    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.9241    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.2146    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -1.6221    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.6594    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.5609   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.6332    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.9329    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    1.5714    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.3487   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    1.7897   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    6.0471    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    5.2830    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    4.7364    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    3.5604   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    0.9417   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -1.3905   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -2.7631   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.8852   -4.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -2.4445   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    1.3547   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.3660   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.1651   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    0.1010   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.2040   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -1.1273   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.5417   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.5469    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.9280    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -3.6493    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.6977    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.8922    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.4853    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    2.6747   -5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    4.1934   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    3.5011   -4.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.3667   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0
  9 10  1  0
  9 11  1  0
  7  8  1  0
 21 22  1  0
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 34  5  1  0
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 31 32  1  0
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  2  1  1  0
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 34 35  1  1
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  6 46  1  0
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  8 49  1  0
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 27 68  1  0
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 15 56  1  0
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  1 42  1  0
  1 43  1  0
  1 44  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       0.141  -4.753  -0.004  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.138  -3.632   0.949  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.595  -3.773   2.075  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.206  -2.442   0.380  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.033  -1.248   1.190  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.354  -1.034   1.914  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.459  -0.792   0.902  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.709  -0.778   1.584  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.207   0.521   0.142  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.518   1.726   1.054  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.818   0.468  -0.632  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.495   1.772  -1.454  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.712   2.911  -0.578  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.134   4.107  -0.835  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.504   5.104   0.218  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.580   4.341  -1.799  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.117   1.944  -2.910  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.266   2.814  -3.696  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.276   0.652  -3.755  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.324  -0.518  -3.830  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.989  -0.690  -3.571  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.639  -2.020  -3.901  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.954   0.358  -3.072  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.500   0.184  -1.626  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.791  -0.490  -1.789  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.879   0.301  -1.984  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.109  -0.545  -2.110  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.866   1.521  -2.050  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.663  -0.663  -0.605  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.632  -1.114   0.412  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.137  -2.375   0.305  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.093  -2.634   1.428  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.857  -3.188  -0.565  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.431  -0.051   0.249  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.988   1.069   1.163  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.563   0.133  -3.382  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.359   1.170  -3.004  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.534   1.054  -2.686  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.577   2.474  -2.984  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.919   3.243  -4.270  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.946   3.328  -1.910  0.00  0.00           O+0
HETATM   42  H   UNK     0      -0.330  -4.549  -0.969  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.220  -4.875  -0.123  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.282  -5.680   0.394  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.741  -1.423   1.948  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.611  -1.924   2.504  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.285  -0.215   2.638  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.514  -1.622   0.188  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.407  -0.659   0.915  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.992   0.561  -0.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.711   2.633   0.481  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.733   1.933   1.778  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.439   1.571   1.626  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.951  -0.349  -1.346  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.578   1.790  -1.583  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.013   6.047   0.022  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.582   5.283   0.196  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.196   4.736   1.200  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.043   3.560  -3.137  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.369   0.942  -4.813  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.835  -1.391  -4.248  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.916  -2.763  -4.252  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.384  -1.885  -4.692  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.141  -2.445  -3.029  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.543   1.355  -3.203  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.798   0.366  -3.777  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.695   1.165  -1.180  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.980   0.101  -2.253  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.016  -1.204  -2.977  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.253  -1.127  -1.197  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.292  -1.542  -1.134  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.573  -2.547   2.385  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.926  -1.928   1.376  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.491  -3.649   1.339  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.783   0.698   1.820  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.420   1.892   0.588  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.230   1.485   1.823  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.708   2.675  -5.180  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.375   4.193  -4.314  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.985   3.501  -4.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.922   3.367  -1.900  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    4    6   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7    8    6    9   48                                             
CONECT    8    7   49                                                       
CONECT    9   10   11    7   50                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   34   12   54                                             
CONECT   12   13   11   17   55                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   56   57   58                                             
CONECT   16   14                                                            
CONECT   17   18   12   19   39                                             
CONECT   18   17   59                                                       
CONECT   19   20   17   36   60                                             
CONECT   20   21   19   61                                                  
CONECT   21   23   22   20                                                  
CONECT   22   21   62   63   64                                             
CONECT   23   21   24   65   66                                             
CONECT   24   25   29   23   67                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   68   69   70                                             
CONECT   28   26                                                            
CONECT   29   30   34   24   71                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   72   73   74                                             
CONECT   33   31                                                            
CONECT   34   11    5   29   35                                             
CONECT   35   34   75   76   77                                             
CONECT   36   37   19                                                       
CONECT   37   38   39   36                                                  
CONECT   38   37                                                            
CONECT   39   41   17   37   40                                             
CONECT   40   39   78   79   80                                             
CONECT   41   39   81                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
    0.1409   -4.7528   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -3.6318    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.7735    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.4416    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.2483    1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3543   -1.0341    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.7923    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7094   -0.7781    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.5213    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5182    1.7256    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.4680   -0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4951    1.7724   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7120    2.9107   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5043    5.1039    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4395    1.5714    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0134    6.0471    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    5.2830    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    4.7364    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    3.5604   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1411   -2.4445   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    1.3547   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9797    0.1010   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.2040   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -1.1273   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₃

Average Mass

584.6150 Da

Monoisotopic Mass

584.24689 Da

IUPAC Name

(1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

Traditional Name

(1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19+,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1

InChI Key

ZHECUSALRKIRAJ-PHCICLSSSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum excavatum	JEOL database	Sung, P.-J., et al, J. Nat. Prod. 64, 318 (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	0.9	ALOGPS
logP	-0.52	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.87 m³·mol⁻¹	ChemAxon
Polarizability	57.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Sung, P.-J., et al. (2001). Sung, P.-J., et al, J. Nat. Prod. 64, 318 (2001). J. Nat. Prod..

Showing NP-Card for Briaexcavatolide K (NP0025541)

MOL for NP0025541 (Briaexcavatolide K)

3D MOL for NP0025541 (Briaexcavatolide K)

3D SDF for NP0025541 (Briaexcavatolide K)

3D-SDF for NP0025541 (Briaexcavatolide K)

PDB for NP0025541 (Briaexcavatolide K)

3D PDB for NP0025541 (Briaexcavatolide K)

SMILES for NP0025541 (Briaexcavatolide K)

INCHI for NP0025541 (Briaexcavatolide K)

Structure for NP0025541 (Briaexcavatolide K)

3D Structure for NP0025541 (Briaexcavatolide K)