Molecule FYI-1011653

A

Molecule Summary:

ID: FYI-1011653
Names:
InChIKey: QSKGNYAYLMLAJJ-YXPYIKCWSA-N
SMILES: CCCCC(=O)OCC[C@@H]1CC=C[C@@H]2[C@H]1C(=O)O[C@@]2(C)CO

Received at FYIcenter.com on: 2024-08-10

Molecule ID: FYI-1011653 Edit

Molecule Structure InChIKey: QSKGNYAYLMLAJJ-YXPYIKCWSA-N

Molecule Structure SMILES String: CCCCC(=O)OCC[C@@H]1CC=C[C@@H]2[C@H]1C(=O)O[C@@]2(C)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1011653
FYIcenter.com

 22 23  0  0  1  0  0  0  0  0999 V2000
   15.4709    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2585    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0461    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8336    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6212    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6212    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    4.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
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 11 10  1  0  0  0  0
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 13 12  2  0  0  0  0
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 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
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 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011653-3D
FYIcenter.com

 48 49  0     1  0  0  0  0  0999 V2000
   -3.9882   -0.4877   -1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    1.1150   -2.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -3.3023    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    0.6924    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -0.0839   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    0.2788   -0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4484   -0.4086    0.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1556    1.6303   -0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5497   -1.2699    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0751    2.5752    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    0.3864   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    0.5693    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    1.4230    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -2.5968   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.8974    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5041    0.2001   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    0.0935    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555   -0.4258   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -0.5363    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -1.0580    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2031   -2.0534   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
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  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 16  1  0  0  0  0
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 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
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 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1236👍, 0💬