Molecule FYI-1010269

A

Molecule Summary:

ID: FYI-1010269
Names:
InChIKey: XVUPPZBUWUBUBX-TXRDFBIOSA-N
SMILES: C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/C(C)=C\\C(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010269 Edit

Molecule Structure InChIKey: XVUPPZBUWUBUBX-TXRDFBIOSA-N

Molecule Structure SMILES String: C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/C(C)=C\C(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010269
FYIcenter.com

 49 51  0  0  1  0  0  0  0  0999 V2000
   12.7153   14.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107   13.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107   12.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153   11.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061   11.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061   10.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3014    9.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107    9.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107    8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    7.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    8.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3353    5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0255    3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161    3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864    1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    0.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    5.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    6.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    8.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    9.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    7.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    8.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    7.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   10.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   10.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    9.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    8.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    9.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   10.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9719    7.5565    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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  1  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 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  1  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 15 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  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 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 44 39  1  0  0  0  0
 35 45  1  6  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 46  1  0  0  0  0
 14 49  1  6  0  0  0
M  END
$$$$

Molecule Structure in 3D: Not available

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2024-07-11, 973👍, 0💬