Molecule FYI-1005105

A

Molecule Summary:

ID: FYI-1005105
Names:
InChIKey: XHSDUVBUZOUAOQ-RLKXXBDZSA-N
SMILES: CC4=C[C@@H](O/C=C/2C(=O)O[C@H]3c1ccccc1C[C@@H]23)OC4=O

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005105 Edit

Molecule Structure InChIKey: XHSDUVBUZOUAOQ-RLKXXBDZSA-N

Molecule Structure SMILES String: CC4=C[C@@H](O/C=C/2C(=O)O[C@H]3c1ccccc1C[C@@H]23)OC4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005105
FYIcenter.com

 22 25  0  0  1  0  0  0  0  0999 V2000
    7.6902    8.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    9.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   10.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   11.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766   11.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8229    9.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    8.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    6.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005105-3D
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
   -0.4873   -4.5870   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -3.2911   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -2.3979   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.2338    0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6661   -1.0584    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.4439    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -0.6073    3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -1.4161    3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -2.2211    2.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -1.1404    4.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -0.0759    5.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3312   -0.4009    6.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306   -0.2796    7.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -0.6528    9.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.1575    9.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -1.2839    8.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -0.8849    6.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.9466    5.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.0343    4.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3081   -1.5589    1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.7511    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -3.2801    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -4.8094   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -5.4029   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -4.5733   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.4953   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -0.3243   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    0.1809    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    0.8620    5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    0.0983    7.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -0.5625    9.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -1.4577   10.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.6859    8.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -1.9827    5.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.5565    5.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.9905    4.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  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 19  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1165👍, 0💬