Molecule FYI-1007643

A

Molecule Summary:

ID: FYI-1007643
Names:
InChIKey: LWEBIBZXTNBDBC-CSKARUKUSA-N
SMILES: COC(=O)/C=C/C(CCC(CC(CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC

Received at FYIcenter.com on: 2024-03-07

Molecule ID: FYI-1007643 Edit

Molecule Structure InChIKey: LWEBIBZXTNBDBC-CSKARUKUSA-N

Molecule Structure SMILES String: COC(=O)/C=C/C(CCC(CC(CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007643
FYIcenter.com

 30 29  0  0  0  0  0  0  0  0999 V2000
   12.1243   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  7  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007643-3D
FYIcenter.com

 60 59  0  0  1  0  0  0  0  0999 V2000
    8.2377    4.2323   -6.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    3.3864   -5.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527    2.2977   -4.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    1.9758   -4.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    1.5813   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.4856   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.3575   -2.1542 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4787   -0.1297   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -0.8369    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   -2.3668    0.4834 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7692   -2.9462    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9922   -2.4557    0.9752 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1826   -2.8889    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653   -4.2701    2.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -5.4725    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444   -5.6487    2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4409   -6.3587    3.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8736   -7.6272    4.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364   -2.6249    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6769   -1.7208   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087   -3.8963    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7750   -4.1420   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781   -2.7809    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -2.1070    2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5506   -1.2480   -1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0938    3.6871   -6.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
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  8  9  1  0  0  0  0
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 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
$$$$

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2024-03-17, 1445👍, 0💬