Molecule FYI-1015353

A

Molecule Summary:

ID: FYI-1015353
Names:
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
SMILES: CC(=O)OCC(=O)[C@@]4(O)CCC3C2C[C@H](C)C1=CC(=O)C=C[C@]1(C)C2[C@@H](O)C[C@@]34C

Received at FYIcenter.com on: 2025-08-12

Molecule ID: FYI-1015353 Edit

Molecule Structure InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N

Molecule Structure SMILES String: CC(=O)OCC(=O)[C@@]4(O)CCC3C2C[C@H](C)C1=CC(=O)C=C[C@]1(C)C2[C@@H](O)C[C@@]34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1015353
FYIcenter.com

 62 65  0  0  1  0  0  0  0  0999 V2000
   17.8088    9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4473    8.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6201    7.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    9.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513    8.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0169    9.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8441   11.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554    8.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387    9.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364    7.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650    6.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161    4.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    5.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520    4.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    2.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    3.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    5.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    7.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    6.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    6.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    7.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    8.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    8.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650    7.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650    9.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4198    9.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6529   10.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1976   10.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9671    7.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2997    7.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374   10.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111    6.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111    7.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335    4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5587    5.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    3.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    1.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    5.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    7.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    7.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    8.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    7.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    9.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    9.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394    9.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1071    9.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   10.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    9.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 14 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015353-3D
FYIcenter.com

 62 65  0     1  0  0  0  0  0999 V2000
    2.4244    0.6316    1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -1.3673   -2.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.6343   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.5434   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129   -1.9789    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -2.5177    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.6041   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0702    1.4245    0.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2854    1.1384   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6312   -0.3772   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4083    1.1819    0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9124   -0.8867   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.3029   -0.6112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6073    2.8535    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -0.7356   -0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1071    2.6956    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    2.0410    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.7172   -0.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4818    0.8938   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.2387   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    0.8831    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.6188   -2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -2.1841   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    2.7161    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -0.1844    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.3853    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -2.5956    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -1.6171    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -1.6618    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -1.6971   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.1467    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.3743   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -0.5316    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -1.1184    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -1.5053   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -2.3260   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    3.4822    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    3.3283   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    3.2973   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    3.0920    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    3.0896    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.9445    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    1.8915   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    0.1517   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    0.9042   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.8759   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.4552   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.6319   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.3058   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.9549   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.1752    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -0.5288   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    3.7416    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.5379   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    2.6620    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063    0.4988    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -1.2407    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.3260    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -3.6481    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258   -0.8176   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979   -1.7347   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2866   -2.5927   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 51  1  0  0  0  0
  2 13  1  0  0  0  0
  2 52  1  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  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 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 29 30  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-08-18, 1351👍, 0💬