Molecule FYI-1013552

A

Molecule Summary:

ID: FYI-1013552
Names:
InChIKey: HQLLRHCTVDVUJB-OBHOOXMTSA-N
SMILES: C[C@@H]3C[C@H]1OC(=O)[C@@]2(C)CCC[C@@](C)([C@@H]12)[C@@]3(O)CCc4ccoc4

Received at FYIcenter.com on: 2025-01-07

Molecule ID: FYI-1013552 Edit

Molecule Structure InChIKey: HQLLRHCTVDVUJB-OBHOOXMTSA-N

Molecule Structure SMILES String: C[C@@H]3C[C@H]1OC(=O)[C@@]2(C)CCC[C@@](C)([C@@H]12)[C@@]3(O)CCc4ccoc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013552
FYIcenter.com

 24 27  0  0  1  0  0  0  0  0999 V2000
    7.1746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5938    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8697    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043    3.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060    4.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    0.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  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  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  1  6  0  0  0
 10 20  1  1  0  0  0
 21  6  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
  4 23  1  1  0  0  0
  6 24  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013552-3D
FYIcenter.com

 52 55  0     1  0  0  0  0  0999 V2000
   -3.0714   -1.3733    1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.0026   -1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    0.1614    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    0.8346    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.5934   -0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0911   -0.1685   -0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4419   -0.2559   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4306    0.4939   -0.1676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2258   -1.5518    0.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2837   -1.8159   -0.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8491    2.0240   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.2155    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    2.0177   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    2.6049   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.8031    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    0.2057    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.2142    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.1422   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -2.6239   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.4697   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -0.0204    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.1388    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    0.5680   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.4015    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -0.2787   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -2.2201   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.2000    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.0516   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.7243   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -3.3051    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -2.0240    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    2.3089    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    2.4911   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    2.4310   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    3.6937   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -0.1074    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    1.5094    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.2172    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.0137    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    1.2925   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.9402   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892    0.5448   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.5534   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -2.3712   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.4559   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -3.6982   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.1830   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.2332   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -1.5606   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.5601    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634    0.8574   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    0.5438    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 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 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 377👍, 0💬