Molecule FYI-1013897

A

Molecule Summary:

ID: FYI-1013897
Names:
InChIKey: OQARDMYXSOFTLN-IBVNNLIHSA-N
SMILES: CC[C@@H](C)C(=O)O[C@H]3C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H]23

Received at FYIcenter.com on: 2025-02-10

Molecule ID: FYI-1013897 Edit

Molecule Structure InChIKey: OQARDMYXSOFTLN-IBVNNLIHSA-N

Molecule Structure SMILES String: CC[C@@H](C)C(=O)O[C@H]3C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1013897
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
  3  4  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  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  1  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  1  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  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
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 29 13  1  6  0  0  0
 29  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013897-3D
FYIcenter.com

 63 65  0     1  0  0  0  0  0999 V2000
   -2.1230   -0.8762    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    0.4162   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098    1.3429   -1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -2.4562    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -2.5876   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.6322   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    1.3303    0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4119    1.4387   -0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8761    0.0787   -0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2290    2.7291    1.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9965    0.5937   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    2.1850    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.2576   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.4135    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    0.8133   -0.8682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9690    3.5075    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    1.8909    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    3.2392    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    3.5888    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.3400    0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -0.5554    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -1.1690    0.6931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9365   -2.1857   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.2781   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.2535   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -3.0835    0.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4322   -4.0280    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -3.8729    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -3.2785    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    0.7372    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    2.0565   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -0.2805   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    2.5788    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.4059   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    1.1145   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.6953   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.9251   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.3840    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.1285    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544    0.0090   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    4.3259    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    2.4337    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    3.8387    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.3067    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    3.7441   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    3.1465   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    4.5782    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.2147    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.3995    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.3048    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    0.6242   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8263   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.5981   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -2.4573    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -4.6680    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -4.6907   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939   -2.8252   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -4.5322    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -3.1972    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -4.4904    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -2.5844    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -3.9864    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941   -2.7113   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 22  1  0  0  0  0
  4 57  1  0  0  0  0
  5 23  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1218👍, 0💬