Molecule FYI-1005876

A

Molecule Summary:

ID: FYI-1005876
Names:
InChIKey: YTOCLOOMHRFJKG-UHFFFAOYSA-N
SMILES: O=C(O)CCCCC(=O)OCCOCCOC(=O)c1ccc(C(=O)O)cc1

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005876 Edit

Molecule Structure InChIKey: YTOCLOOMHRFJKG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCCCC(=O)OCCOCCOC(=O)c1ccc(C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005876
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   23.0362    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   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
  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  5  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 11  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 18 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005876-3D
FYIcenter.com

 49 49  0  0  0  0  0  0  0  0999 V2000
    4.0682   -0.2076   -4.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.7776   -3.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -2.0182   -3.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.2226   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    1.1677   -2.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.7586   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    0.9372   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    0.8075   -2.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4101    1.7518   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935   -0.4969   -3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   -0.7066   -4.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903   -0.6815   -4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259   -0.8093   -5.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    0.2253   -6.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0441    1.6343   -5.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7306    2.6008   -6.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7034    2.7997   -7.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7790    2.2273   -7.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078    3.8822   -8.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9665    4.1714   -9.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    5.2179   -9.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    5.9681  -10.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3984    7.1179  -11.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    8.0831  -11.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2899    6.9755  -12.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0113    5.6798  -10.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3276    4.6334   -9.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -2.3578   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -0.9255   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -0.1747   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    1.8507   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    1.1349   -3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    1.8734   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    2.7679   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920   -0.0540   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    1.4195   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249    0.0258   -5.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690   -1.6839   -4.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4727   -1.5278   -3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5255    0.2026   -3.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    0.1799   -6.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513   -0.0127   -7.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878    1.7103   -5.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384    1.8991   -5.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    3.5956   -8.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006    5.4516  -10.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876    6.0891  -12.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8120    6.2763  -10.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3711    4.4194   -9.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 1796👍, 0💬