Molecule FYI-1006689

A

Molecule Summary:

ID: FYI-1006689
Names:
InChIKey: JGUBUKCOVKAHRL-UHFFFAOYSA-N
SMILES: O=C1CCCCC(O)OCCCCOC(=O)CCCCC(O)OCCCCOCCCCO1

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006689 Edit

Molecule Structure InChIKey: JGUBUKCOVKAHRL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C1CCCCC(O)OCCCCOC(=O)CCCCC(O)OCCCCOCCCCO1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006689
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386    1.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9020    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6453    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1162    6.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2927    7.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7435   10.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435   11.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0992   12.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   13.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328   14.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638   14.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   14.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   14.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   13.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   14.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   12.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   11.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   10.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    5.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  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  2  0  0  0  0
  9  7  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
 17 16  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
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006689-3D
FYIcenter.com

 77 77  0  0  1  0  0  0  0  0999 V2000
    9.7131    2.5236    7.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087    1.6230    6.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258    1.7429    7.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601    2.0018    9.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8718    2.1248    9.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7726    1.7327   11.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130    1.2293   11.4206 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.4027    0.5953   12.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9388    0.3085   10.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4017    0.9553    9.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4614    0.4996    8.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2996    1.5973    7.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167    1.0727    6.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7815    1.8539    5.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9716    1.3227    4.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5794    2.0896    3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4855   -0.1344    4.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9990   -1.1758    5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4674   -2.5536    5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7264   -3.2869    6.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2692   -4.7550    6.7387 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8804   -5.3343    7.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   -4.9335    6.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1778   -4.1670    5.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7004   -4.3291    5.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902   -3.4450    4.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -3.3824    4.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -2.8368    3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791   -2.3959    3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -0.9391    2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    0.0938    4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001    0.9442    4.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0971    0.6631    5.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0782    2.8432    7.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9335    1.6201    6.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4785    1.9410    9.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2079    3.0925    8.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6454    3.1179   10.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    2.4535    8.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1259    1.2814   11.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425    2.7496   11.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9927    2.0929   11.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1582   -0.0220   12.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4272    0.6536    9.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3891    2.0460    9.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921    0.2250    8.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8161   -0.4407    7.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2254    1.7420    6.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0445    2.5729    7.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3485    0.8460    7.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7218    0.2250    5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146   -0.5082    3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4278   -0.0713    4.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6491   -0.8163    6.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0475   -1.2697    5.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9837   -3.0651    4.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -2.4494    4.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534   -2.7271    7.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8047   -3.2472    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005   -5.3120    5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3885   -4.9559    8.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5996   -4.3752    4.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845   -3.1243    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2347   -3.9855    6.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4082   -5.3667    5.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999   -3.8172    3.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870   -2.4188    4.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430   -2.7388    5.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495   -4.3745    4.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345   -2.5026    4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -3.0406    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.7481    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0373   -0.8163    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -0.2210    5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230    0.9253    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535    1.1295    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.8948    5.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 33  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1265👍, 0💬