Molecule FYI-1002298

A

Molecule Summary:

ID: FYI-1002298
Names:
InChIKey: NAPDZLDFJSOVFY-UHFFFAOYSA-N
SMILES: CC(=O)OC6C(C)C5(O)C(C=C(COC(c1ccccc1)(c2ccccc2)c3ccccc3)CC4(O)C(=O)C(C)=CC45)C7C(C)(C)C67OC(C)=O

Received at FYIcenter.com on: 2023-02-22

Molecule ID: FYI-1002298 Edit

Molecule Structure InChIKey: NAPDZLDFJSOVFY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OC6C(C)C5(O)C(C=C(COC(c1ccccc1)(c2ccccc2)c3ccccc3)CC4(O)C(=O)C(C)=CC45)C7C(C)(C)C67OC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002298
FYIcenter.com

 51 57  0  0  0  0  0  0  0  0999 V2000
   11.8995    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079    5.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9938    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023    3.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389    6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7389    7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0929    8.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    9.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228   11.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    9.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125    8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073    7.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    9.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    8.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    9.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   10.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   12.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   13.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   12.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    7.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    4.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    7.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    9.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    6.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   10.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4029    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0339    6.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    2.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7770    4.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402    1.8795    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  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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 14  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
 19  9  1  0  0  0  0
 20 18  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  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 29  1  0  0  0  0
 35 22  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 35  1  0  0  0  0
 41 16  1  0  0  0  0
 42 13  1  0  0  0  0
 43 10  1  0  0  0  0
 44  4  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 45  1  0  0  0  0
 48  3  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002298-3D
FYIcenter.com

 97103  0  0  1  0  0  0  0  0999 V2000
    5.2777    0.2330   -7.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.9634   -7.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.2698   -8.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218   -1.5492   -6.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.5090   -6.2238 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8638   -1.9562   -6.2146 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8202   -2.8681   -5.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.5095   -5.6489 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3486    0.3432   -6.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -0.3736   -4.3423 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1578    1.1328   -4.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.0558   -4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.5327   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    3.9670   -2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    4.5613   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    4.0463   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    4.0218   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    3.4082    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    2.8095    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    2.9083    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    3.5722    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    6.1226   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    6.7717   -2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    8.1668   -2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    8.9573   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    8.3518   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    6.9549   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    4.1945   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    2.9653   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    2.6435   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    3.5179   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    4.7023   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    5.0334   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.4253   -5.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3778   -5.5944 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1793    1.5817   -7.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    1.1212   -4.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.3934   -5.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.1823   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.6581   -2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3038   -3.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -0.0506   -5.3556 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3067   -1.7690   -3.7747 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6816   -2.4087   -3.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -1.5110   -4.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -3.4540   -2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.9160   -4.7960 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0071   -4.2414   -4.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -5.3328   -5.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -6.5160   -5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -5.3425   -5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7812   -8.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -0.0747   -7.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    0.9014   -6.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -3.3455   -6.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.9296   -7.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -2.7576   -4.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -3.9270   -5.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -2.6272   -5.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.0364   -7.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.3153   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.3350   -4.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    2.0849   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    2.1800   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    4.4553   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    3.3762    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    2.2828    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    2.4614    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    3.6716    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    6.1817   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    8.6347   -3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   10.0407   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    8.9600    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    6.5244    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    2.2190   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    1.7029   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    3.2706   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    5.3765   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    5.9702   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    2.7703   -5.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    3.3315   -4.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    1.6182   -7.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -1.2102   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.1356   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -1.4574   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.0252   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.6333   -6.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -2.0717   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473   -1.2102   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.5857   -4.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -2.0241   -4.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -3.0293   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -4.2682   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -3.9010   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -6.3519   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -7.4028   -4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -6.7042   -6.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  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 47  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  2  3  0  0  0
 11 62  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 65  1  0  0  0  0
 18 19  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  2  0  0  0  0
 19 67  1  0  0  0  0
 20 21  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 70  1  0  0  0  0
 24 25  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  2  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  2  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 42  1  0  0  0  0
 36 82  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 41 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  1  0  0  0  0
 43 88  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 95  1  0  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 2397👍, 0💬