Molecule FYI-1007642

A

Molecule Summary:

ID: FYI-1007642
Names:
InChIKey: MLDLAPQMZMPESK-PKNBQFBNSA-N
SMILES: COC(=O)/C=C/C(CC(CCC(CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC

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

Molecule ID: FYI-1007642 Edit

Molecule Structure InChIKey: MLDLAPQMZMPESK-PKNBQFBNSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007642
FYIcenter.com

 30 29  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0000    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
   13.3369    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.0000    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
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   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
    3.6374    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  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 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  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-1007642-3D
FYIcenter.com

 60 59  0  0  1  0  0  0  0  0999 V2000
    9.7140   -6.1777   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837   -5.0006    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5483   -3.8063    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -3.6275   -0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8265   -2.6612    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -2.8049    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -1.7840    2.2433 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3590   -0.2914    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    0.5661    0.9778 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8684    0.6682    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    1.5307   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    1.0692   -2.0760 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3779   -0.3171   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.4882   -3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -1.8897   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -2.7850   -3.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.9878   -4.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -3.2598   -4.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    2.1554   -3.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    3.2346   -3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    1.8009   -4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    2.8522   -4.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    1.9728    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    2.6820    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9877   -2.7984    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -1.2529    2.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4315   -6.5563    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127   -6.0086   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
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  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 52  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
$$$$

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2024-03-17, 176👍, 0💬