Molecule FYI-1003698

A

Molecule Summary:

ID: FYI-1003698
Names:
InChIKey: KBDUJCBPMFPAJU-UHFFFAOYSA-N
SMILES: CC(C)(O)CCC(O)C(C)(O)C4CCC3C2=CC(=O)C1CC(O)C(O)CC1(C)C2CCC34C

Received at FYIcenter.com on: 2023-07-19

Molecule ID: FYI-1003698 Edit

Molecule Structure InChIKey: KBDUJCBPMFPAJU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(O)CCC(O)C(C)(O)C4CCC3C2=CC(=O)C1CC(O)C(O)CC1(C)C2CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003698
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0883    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779    8.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    5.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9757    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431    5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    3.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4716    1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    7.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    6.6248    0.0000 O   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  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
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003698-3D
FYIcenter.com

 77 80  0  0  1  0  0  0  0  0999 V2000
    2.5611    1.5944   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.5691   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -0.8318   -2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.9482   -2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.5934   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.4699   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -0.5923    1.4400 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9624   -0.9240    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -1.6744    1.5640 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6478   -3.0415    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -1.3168    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -1.6285    2.9972 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5420   -0.2319    3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -0.3643    2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360   -1.8663    2.6672 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5334   -2.4650    3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -3.0264    2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5674   -3.5939    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1045   -4.4733    1.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174   -2.9410    3.7590 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6348   -2.9572    3.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1487   -2.2822    5.0340 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9260   -0.8609    4.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4639   -2.9090    6.2586 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7611   -4.3132    6.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9327   -2.6420    6.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2205   -3.2543    5.0039 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9330   -4.7378    5.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8120   -2.5438    4.6373 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5827   -3.1757    5.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -2.5788    4.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -2.5749    3.3501 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0391   -4.0392    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.5932   -3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    2.6037   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    1.3907   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.8053   -3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.2593   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -1.5227   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.7309   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.4031    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    1.5737   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -0.2967   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -1.4259   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    0.3951    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -1.6123    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -3.0427    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -3.3111    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -3.8770    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069   -2.0907    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.7834    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    0.0227    4.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    0.6166    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    0.1170    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    0.1377    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.0518    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0661   -2.9792    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9463   -1.8647    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9833   -2.3959    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299   -3.9712    3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2308   -2.4337    5.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9932   -0.6676    4.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8809   -2.4600    7.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6744   -4.7193    5.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583   -1.5598    6.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4997   -3.0435    7.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8014   -5.3268    5.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962   -5.2931    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3059   -4.7610    6.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8818   -1.5033    4.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -3.0607    6.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -4.2509    5.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   -1.5746    5.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255   -3.1356    5.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9380   -4.5935    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -4.1079    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859   -4.5921    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  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 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 57  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
 20 27  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 3319👍, 0💬