Molecule FYI-1010991

A

Molecule Summary:

ID: FYI-1010991
Names:
InChIKey: OOFZZUKVHIEFDX-MOPPMXJVSA-N
SMILES: CCCCCC(=O)O[C@@H]4[C@@H](C)[C@]3(O)[C@@H]1C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]3[C@@H]5C(C)(C)[C@]45OC(=O)CCCCC

Received at FYIcenter.com on: 2024-07-23

Molecule ID: FYI-1010991 Edit

Molecule Structure InChIKey: OOFZZUKVHIEFDX-MOPPMXJVSA-N

Molecule Structure SMILES String: CCCCCC(=O)O[C@@H]4[C@@H](C)[C@]3(O)[C@@H]1C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]3[C@@H]5C(C)(C)[C@]45OC(=O)CCCCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1010991
FYIcenter.com

 42 46  0  0  1  0  0  0  0  0999 V2000
   15.6124    7.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6596    8.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    9.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2014   10.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023    8.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945    7.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941    6.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    9.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    9.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    9.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   11.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   12.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   10.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9303    9.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941   10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8873   11.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1058   12.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   12.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180   13.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8062   15.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175   13.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6020   11.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8152   12.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7067   10.4500    0.0000 C   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  3  1  1  0  0  0
  5 32  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  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 12  2  0  0  0  0
 19 10  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
 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 21  2  0  0  0  0
 28 19  1  0  0  0  0
 28 29  1  1  0  0  0
 19 29  1  1  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 33 28  1  6  0  0  0
 33  6  1  0  0  0  0
 32 42  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  0  0  0  0
 39 36  1  0  0  0  0
 35 39  1  6  0  0  0
 40 36  1  0  0  0  0
 40 41  1  1  0  0  0
 42 40  1  0  0  0  0
 42  4  1  0  0  0  0
 42 34  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010991-3D
FYIcenter.com

 90 94  0     1  0  0  0  0  0999 V2000
    1.8362   -3.6285    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.6674    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.8594    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    1.1947   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.1179   -0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -1.8173   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -3.9974   -2.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.2100    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    1.2270    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    3.3202    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.8553   -0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9485   -0.5732    0.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0880   -1.3815   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.7086   -0.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7231   -1.0156    1.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9949   -3.0146   -0.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1159    0.6631    0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0301    0.4156    1.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4973   -3.1770   -0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2682   -0.9948    1.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5301   -0.9092   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -2.1643   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -0.7986    0.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5635   -2.1182   -0.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5204    0.7342    2.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -4.3379   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    0.0155    2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.0009    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.5687    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.3075    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    2.5503   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    1.5160    2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    0.0874    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    2.9556   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    0.6550    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    4.2514   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -0.0230    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    4.1317   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    0.5419   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    5.4310   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9707   -0.1580   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    5.3043   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -2.7157    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0464   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -3.6532   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.4363    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.1710    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -1.9439    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.1136   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.7326   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.5316   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562   -1.5100   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -2.6089   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -2.9845   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -2.5983    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.0889    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.7716    2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    0.6224    3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -5.2374   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -4.5772   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.5784    3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.1997    3.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.9376   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.2599   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -4.7584   -3.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    1.0800    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    2.4409    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    1.7767    3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -0.9883    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    0.5605    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    2.1501   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    3.0692   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    1.7337    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246    0.5242    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    5.0683   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    4.5149   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834   -1.1024    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    0.1115   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    3.3107   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.8838   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    1.6154   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0595    0.4248    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    6.2496   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    5.6971   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0955   -1.2293   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9532    0.2621   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -0.0351   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    5.0676    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    6.2444   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    4.5148   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 61  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  1  0  0  0  0
  5 63  1  0  0  0  0
  6 24  1  0  0  0  0
  6 64  1  0  0  0  0
  7 26  1  0  0  0  0
  7 65  1  0  0  0  0
  8 28  2  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  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 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 38  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 39  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 40  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 41  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 42  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 898👍, 0💬