Molecule FYI-1003826

A

Molecule Summary:

ID: FYI-1003826
Names:
InChIKey: MOCOVNGOINOTNW-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(O)C5(C)C1CC3OC(=O)C(O)C4(O)C2(CO2)C(O)C6(O)OCC34C56

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

Molecule ID: FYI-1003826 Edit

Molecule Structure InChIKey: MOCOVNGOINOTNW-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=CC(=O)C(O)C5(C)C1CC3OC(=O)C(O)C4(O)C2(CO2)C(O)C6(O)OCC34C56

Download SDF Download SVG Structure in 2D SDF:

FYI-1003826
FYIcenter.com

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.7314    8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    6.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    5.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    4.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    4.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    6.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    5.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    3.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    3.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069    2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    5.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    1.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030    0.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    4.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    3.2316    0.0000 O   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  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  7  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 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 24 23  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 27 26  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 29  7  1  0  0  0  0
 30  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003826-3D
FYIcenter.com

 54 59  0  0  1  0  0  0  0  0999 V2000
    1.6622    1.5886    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.7667   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    1.3503   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    0.5829   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    0.9047   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.5514   -1.8930 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0268   -1.1952   -2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -1.5447   -1.3375 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4400   -2.5385   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5937   -0.6304 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4362   -1.3384   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -1.2268   -1.4199 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7334   -1.6900   -0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -2.0286   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.3720   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -3.2983   -2.5713 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6850   -4.1933   -1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.8565   -3.4255 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3187   -2.1381   -4.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -4.0400   -3.9995 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7151   -5.5014   -3.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -4.9304   -4.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -3.6249   -4.7030 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9187   -4.7663   -5.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -2.7459   -3.7758 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4737   -3.2594   -3.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.4068   -4.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.8447   -3.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -1.8803   -2.6814 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6706   -2.5206   -2.3404 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8965    2.6147    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    1.6639   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.1385    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    2.3944    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -0.0413   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -0.6770   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -2.0291    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.1202   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.2717    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.0847   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -0.9417    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -2.3876    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.1727   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -3.7402   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -3.6742   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.9866   -4.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -5.8153   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -6.2059   -3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -3.0258   -5.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -5.1580   -5.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -3.9527   -4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.1294   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.5950   -4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -3.4797   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  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
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1843👍, 0💬