Molecule FYI-1011711

A

Molecule Summary:

ID: FYI-1011711
Names:
InChIKey: AXCCTUATUTWPBD-UHFFFAOYSA-N
SMILES: CC(=O)OCC3CC24CCC1C(C)(C=O)CCCC1(C)C2CCC3C4

Received at FYIcenter.com on: 2024-08-10

Molecule ID: FYI-1011711 Edit

Molecule Structure InChIKey: AXCCTUATUTWPBD-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OCC3CC24CCC1C(C)(C=O)CCCC1(C)C2CCC3C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1011711
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   11.9018    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    5.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    3.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    4.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  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
 11 10  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  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  1  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 24 12  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011711-3D
FYIcenter.com

 59 62  0  0  1  0  0  0  0  0999 V2000
    4.6029   -5.1912    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -4.2466   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -4.4354   -0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -3.1218   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -2.0233   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -1.7161   -2.2322 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619   -1.6268   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.0210   -2.4428 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1963   -0.0113   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389    1.1028   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    2.4794   -1.6416 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6154    3.6315   -0.6705 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6301    3.7552    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0151    3.4294   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3677    3.8871    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    4.8861   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535    5.1942   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    3.9668   -3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    2.7371   -2.4463 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5793    3.3268   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    1.3851   -3.3200 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9303    1.5540   -3.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.9147   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -0.2493   -2.3345 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7039    0.1598   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -5.9920    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -4.6839    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -5.5920    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.1857   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.1277   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -2.3334   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -1.9381   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -2.3010   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    0.1028   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -0.9617   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4840    1.0057   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    0.9643   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806    2.4860   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    3.5186    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    3.0398    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    4.7628    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507    2.9061   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.7307   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    5.7653   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    5.9899   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241    5.6337   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769    3.6951   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    4.2708   -3.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    4.1973   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    2.6896   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.7106   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    1.3622   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    1.0344   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    2.5877   -4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.6097   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.6014   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.4519   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.4999   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    1.0953   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  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
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1778👍, 0💬