Molecule FYI-1003829

A

Molecule Summary:

ID: FYI-1003829
Names:
InChIKey: HOJFTRARYIFTJU-UHFFFAOYSA-N
SMILES: CC(=O)OC6C1=CCCC2(C)C1=C(C(=O)OC2c3ccoc3)C7(O)C5(C)OC(=O)C4OC45C(C)(C)C(=O)C67O

Received at FYIcenter.com on: 2023-07-28

Molecule ID: FYI-1003829 Edit

Molecule Structure InChIKey: HOJFTRARYIFTJU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OC6C1=CCCC2(C)C1=C(C(=O)OC2c3ccoc3)C7(O)C5(C)OC(=O)C4OC45C(C)(C)C(=O)C67O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003829
FYIcenter.com

 39 45  0  0  0  0  0  0  0  0999 V2000
   10.7119    9.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    9.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    9.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    7.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    9.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    9.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    9.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    3.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    5.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    9.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    9.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    7.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119    5.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989    2.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    6.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    4.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    8.3351    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  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
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  1  0  0  0  0
 23  5  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 32 27  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 26  1  0  0  0  0
 36 26  1  0  0  0  0
 37 23  1  0  0  0  0
 38 22  1  0  0  0  0
 39 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003829-3D
FYIcenter.com

 67 73  0  0  1  0  0  0  0  0999 V2000
    2.1083    0.6606    6.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    0.2370    6.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.4405    7.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    0.6079    5.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    0.2488    5.6252 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9142   -0.7519    4.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996   -2.0202    4.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -3.1184    4.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -3.0325    3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -1.6041    2.5249 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1863   -1.9386    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259   -0.7872    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   -0.7040    4.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795   -0.8308    3.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001   -0.7217    4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   -1.0710    2.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601   -0.8076    1.8195 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2477    0.7365    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280    1.7037    2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    2.9169    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    2.8104    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    1.4962    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775   -0.6480    6.1619 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8671    0.6630    6.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575   -1.7237    7.0382 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7503   -3.0023    6.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5322   -1.0283    7.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -1.1971    8.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399   -1.0733    9.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7461   -1.6332    9.4125 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4342   -3.0060    9.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7071   -2.0522    8.4503 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2319   -2.1618    8.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -3.5404    7.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -2.3941    9.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   -0.6783    8.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    0.2761    8.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653   -0.5408    6.6684 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8116   -1.7207    6.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.7045    7.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -0.0669    5.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    1.6538    5.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    1.2003    5.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -2.2949    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -4.1140    4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320   -2.8587    5.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -3.8765    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347   -3.2124    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -2.2405    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -2.8298    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831   -1.1706    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -1.1678    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2473    1.5054    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    3.8884    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    1.2911    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8405    0.5382    6.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.8220    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -3.4745    5.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621   -3.7756    7.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -1.0627   10.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -4.3894    8.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -3.7155    7.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -3.6847    7.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -3.2727   10.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -2.6000    9.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -1.5385   10.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -1.4297    7.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  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 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 32  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1789👍, 0💬