Molecule FYI-1011445

A

Molecule Summary:

ID: FYI-1011445
Names:
InChIKey: IZEUIYYDWBKERE-MDZDMXLPSA-N
SMILES: CCC(/C=C/C(C)C3CCC4C2CC=C1CC(OC(C)=O)CCC1(C)C2CCC34C)C(C)C

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

Molecule ID: FYI-1011445 Edit

Molecule Structure InChIKey: IZEUIYYDWBKERE-MDZDMXLPSA-N

Molecule Structure SMILES String: CCC(/C=C/C(C)C3CCC4C2CC=C1CC(OC(C)=O)CCC1(C)C2CCC34C)C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1011445
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3229   11.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1104   11.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980   11.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   11.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   11.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607   11.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607   13.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   11.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   11.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   10.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    9.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    9.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    8.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    7.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    7.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   10.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    9.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856    8.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1104    8.9037    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  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
 12  8  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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  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
 24 19  1  0  0  0  0
 25 23  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 20  1  0  0  0  0
 30 12  1  0  0  0  0
 31  3  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011445-3D
FYIcenter.com

 83 86  0  0  1  0  0  0  0  0999 V2000
   -0.2304   -0.9078    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -1.4823    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.6124    1.0535 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6414   -0.4634    2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    0.6491    3.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.6490    4.6495 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4205    1.6793    5.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.0579    5.4218 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3815    0.9138    7.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -0.5404    7.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.9808    6.0945 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8842   -1.7884    6.4424 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3685   -3.0909    6.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.8831    7.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -3.3582    7.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -4.3640    8.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -3.7380   10.0863 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0001   -3.1418   10.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -3.7184   10.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -2.6957   11.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -4.8702   10.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463   -2.5163    9.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.4137    9.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -1.8091    7.7823 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.3842   -1.3278    7.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.9388    7.2810 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3267    0.4086    6.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.1698    5.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    0.2390    5.2961 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9472   -0.2981    4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -1.2432    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.4047   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.4434    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -1.4953   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    0.1265   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.9341    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.5852   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.4966    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.3773    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -1.3953    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.6144    2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.3514    4.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    2.6801    4.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.5391    4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    1.6495    6.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    2.1035    5.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.4915    7.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    1.2219    7.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.6680    8.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.1118    7.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -1.5905    5.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -2.1096    5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -3.0309    7.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -3.5864    6.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -4.9608    7.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -5.2447    8.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -4.7241    8.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -4.4635   10.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.7020   11.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -2.6188   10.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -3.0210   12.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -2.1764   10.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -2.7616    9.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.2384    9.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.4518    9.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -1.9114    7.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -1.2687    5.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -0.2985    7.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.6040    8.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    1.0659    7.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.2905    5.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.8828    6.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.8541    5.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.4746    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.7718    4.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.1024    3.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.2491    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -0.4383   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -2.0801   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.8375   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.5742    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533   -0.9307    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.3804    3.0257 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 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  2  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  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  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1255👍, 0💬