Molecule FYI-1011435

A

Molecule Summary:

ID: FYI-1011435
Names:
InChIKey: YDLMBKUAFUZANQ-FMLGWJCWSA-N
SMILES: CCCCC[C@@H](CC[C@H]3[C@H](OC(=O)OCC)C[C@@H]2Cc1c(cccc1OCC(=O)O)C[C@@H]23)OC(=O)OCC

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

Molecule ID: FYI-1011435 Edit

Molecule Structure InChIKey: YDLMBKUAFUZANQ-FMLGWJCWSA-N

Molecule Structure SMILES String: CCCCC[C@@H](CC[C@H]3[C@H](OC(=O)OCC)C[C@@H]2Cc1c(cccc1OCC(=O)O)C[C@@H]23)OC(=O)OCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1011435
FYIcenter.com

 38 40  0  0  1  0  0  0  0  0999 V2000
   12.2259   12.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   11.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   10.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7849    9.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2175    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    7.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    5.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    5.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    6.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9197   12.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5870    7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    4.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0196    6.5216    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  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 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  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 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 27  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  2  2  0  0  0  0
 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 34  5  1  0  0  0  0
 33 35  1  6  0  0  0
 36  6  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011435-3D
FYIcenter.com

 80 82  0  0  1  0  0  0  0  0999 V2000
   12.9957   -2.1139    5.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851   -2.8616    5.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704   -1.9274    5.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1888   -2.7361    6.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -1.9180    6.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -1.1215    4.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5081   -2.0704    3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -1.3980    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -2.3576    0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5278   -3.0472    0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9893   -2.8473   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2535   -1.5655   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -0.5880   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933   -1.5511   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.2989   -3.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.3233   -3.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -4.5643    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109   -4.6574    1.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2983   -6.0055    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -6.3381    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -5.3238   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -5.6369   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -6.9207   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -7.9181   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -7.6526    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -8.6250    1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -9.9684    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055  -10.9850    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632  -12.1726    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506  -10.4504    2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -3.9129   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -3.5265    1.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2713   -0.5287    4.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    0.5136    5.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    1.0455    6.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.8035    5.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.6362    6.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    0.7483    8.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8281   -2.8243    5.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1794   -1.4344    6.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9961   -1.5317    4.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   -3.4340    6.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766   -3.5859    4.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222   -1.3820    4.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5807   -1.1851    6.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -3.2325    6.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -3.5446    5.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971   -1.2426    6.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -2.6060    6.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -0.3385    4.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -2.7802    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -2.6159    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504   -0.6201    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.8821    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.7424    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   -2.7076    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9329   -0.2139   -3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211    0.5606   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474   -1.1868   -4.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568    0.5888   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -0.4360   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316   -5.0306    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873   -5.0736   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -4.4518    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -5.9901    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -6.7928    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -4.8723   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -7.1507   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -8.8983   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458  -10.0573   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457  -10.2510    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -9.4889    2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -3.2048   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -3.8000   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -3.2696    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.1896    6.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    2.3767    7.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    0.0427    7.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    1.3421    8.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    0.1487    8.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 50  1  6  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9  8  1  0  0  0  0
  9 55  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 56  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 18  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 64  1  1  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 67  1  0  0  0  0
 23 24  2  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  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 75  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1403👍, 0💬