Molecule FYI-1006922

A

Molecule Summary:

ID: FYI-1006922
Names:
InChIKey: BBXNMKXZYZWCTA-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c4cc(O)c3oc2c1OC(C(C)(C)O)C(O)c1ccc2c(=O)c3c4O

Received at FYIcenter.com on: 2024-01-22

Molecule ID: FYI-1006922 Edit

Molecule Structure InChIKey: BBXNMKXZYZWCTA-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c4cc(O)c3oc2c1OC(C(C)(C)O)C(O)c1ccc2c(=O)c3c4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006922
FYIcenter.com

 54 57  0  0  0  0  0  0  0  0999 V2000
    9.9474    2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327    4.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7276    0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    4.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    8.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    8.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    2.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3315    2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006    3.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647    4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7376    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647    6.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    6.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    6.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    6.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    6.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    7.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    8.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6882    2.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7901    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6536    2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4495    3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    3.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9348    1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719    6.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    8.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6949    5.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    4.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    7.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    6.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    8.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    9.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    8.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    8.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   10.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 41  1  0  0  0  0
  3 10  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006922-3D
FYIcenter.com

 54 57  0     1  0  0  0  0  0999 V2000
    3.1656    0.9538   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.3543   -1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.7873    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.8123   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -1.6461    0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.7542    0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    3.0369   -0.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    0.6486   -0.5750 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7486   -0.8815   -0.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0396    1.3248    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -1.2847   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.1984   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.3072   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.0648    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    2.8281    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -2.5284    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.5559    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -2.6641    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.6606    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.4764    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.6896    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    0.6587    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.7063   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.5061    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    1.8690   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153    1.8440   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265    0.3578    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    2.0254   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051   -0.3340   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -1.3975   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    1.0785   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -1.2607    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    1.6541    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    0.0247    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    1.3398    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    3.3158    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    3.0398    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    3.3047   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -3.3818    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -3.6368    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -0.9992   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    1.2119    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    2.7714   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -0.6364    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.0839    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099    0.4295    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371    1.9434   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    2.3527   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    2.8191    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.1357   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -2.3834    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.7324   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.0088   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206   -1.6863    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 41  1  0  0  0  0
  3 10  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 1136👍, 0💬