Molecule FYI-1014251

A

Molecule Summary:

ID: FYI-1014251
Names:
InChIKey: JNARAUVWCHXVID-VAWYXSNFSA-N
SMILES: CC(C)(CO)COCC(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)COC(=O)c1ccc(C(=O)O)cc1

Received at FYIcenter.com on: 2025-03-17

Molecule ID: FYI-1014251 Edit

Molecule Structure InChIKey: JNARAUVWCHXVID-VAWYXSNFSA-N

Molecule Structure SMILES String: CC(C)(CO)COCC(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)COC(=O)c1ccc(C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014251
FYIcenter.com

 37 37  0  0  0  0  0  0  0  0999 V2000
   26.1613    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4613    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7613    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6738    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8862    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2489    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8240    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6116    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3116    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9116    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  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
 11  9  1  0  0  0  0
 12  9  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 14  1  0  0  0  0
 17 16  2  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  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 32  1  0  0  0  0
 37 36  2  0  0  0  0
 37 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014251-3D
FYIcenter.com

 75 75  0  0  0  0  0  0  0  0999 V2000
    3.5478    9.5273   -2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    9.9777   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   11.3096   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   10.2016   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    9.0076   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    8.9019    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    8.7028    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814    7.7193    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    7.5471    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    8.8837    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    6.5024    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    7.0842   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490    6.8798   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    5.6240   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    4.6386   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589    5.5501   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736    6.6138   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7457    6.5057   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    7.4954   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654    5.2211   -0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5930    4.9865   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2222    4.9163   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131    3.8301   -2.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0700    6.2642   -2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357    4.6024   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9766    3.3134   -1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6509    2.4024   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0309    2.5445   -3.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    1.1652   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    0.1036   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9023   -1.0607   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5073   -1.1772    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8456   -2.3590    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0185   -2.2852    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8968   -3.5235    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8199   -0.1201    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5197    1.0425    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   10.2614   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    8.5652   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    9.4132   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   12.0784   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   11.2027   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   11.6846    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   10.9652   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   10.5460   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    8.8276   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    7.9491   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    9.2201    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    6.7681    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    8.0354    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    9.2372    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    9.6651    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    8.7862    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    6.8143    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    6.3546    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    5.5326    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152    7.8511   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    6.1842   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551    4.5402   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    7.6341   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187    4.0273   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0872    5.7395    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443    4.0438   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6039    2.8445   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429    3.7646   -3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.5104   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5688    6.2470   -3.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5156    7.0779   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2286    5.3419   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2036    4.6847   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9236    0.1907   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4823   -1.8400   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5517   -3.4864   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5285   -0.1911    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9971    1.8510    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  2  0  0  0  0
 30 31  2  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-11, 1389👍, 0💬