Molecule FYI-1004133

A

Molecule Summary:

ID: FYI-1004133
Names:
InChIKey: HQXJXOYLPWCMGL-HXUWFJFHSA-N
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1

Received at FYIcenter.com on: 2023-08-16

Molecule ID: FYI-1004133 Edit

Molecule Structure InChIKey: HQXJXOYLPWCMGL-HXUWFJFHSA-N

Molecule Structure SMILES String: CCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004133
FYIcenter.com

 27 27  0  0  1  0  0  0  0  0999 V2000
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   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
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  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
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 11 10  1  0  0  0  0
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 21 20  2  0  0  0  0
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 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 12 27  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004133-3D
FYIcenter.com

 65 65  0  0  1  0  0  0  0  0999 V2000
    0.9353    0.0903    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0919    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.3186   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    1.3199   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    2.5489   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    2.5517   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522    3.7798   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    3.7816   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    5.0103   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006    4.9993   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286    6.2229   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6566    6.2222   -3.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1432    5.0391   -4.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1963    7.4594   -4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7049    7.5325   -5.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5115    6.5160   -6.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467    8.8987   -6.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283    9.7174   -6.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800   11.0733   -6.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   11.2728   -8.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076   12.5169   -8.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8936   13.5772   -8.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6123   14.7754   -8.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739   13.3977   -6.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0751   12.1450   -6.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8131   -0.8196   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    0.0790    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    2.2303   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    1.3327   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    0.4127   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.3107    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    3.4589   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6838    4.6892   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    3.7877   -3.0993 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 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 38  1  0  0  0  0
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 18 19  1  0  0  0  0
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 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 61  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 62  1  0  0  0  0
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 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
$$$$

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2023-08-25, 2143👍, 0💬