Molecule FYI-1010802

A

Molecule Summary:

ID: FYI-1010802
Names:
InChIKey: DVZLNLQHYICGFH-ZMPJFOOASA-N
SMILES: CC(=O)O[C@H]2CC[C@]1(C)C4=C(C(=O)C[C@H]1C2(C)C)[C@]3(C)CC[C@H]([C@H](C)CCC(O)C(C)(O)CO)[C@@]3(C)CC4=O

Received at FYIcenter.com on: 2024-07-15

Molecule ID: FYI-1010802 Edit

Molecule Structure InChIKey: DVZLNLQHYICGFH-ZMPJFOOASA-N

Molecule Structure SMILES String: CC(=O)O[C@H]2CC[C@]1(C)C4=C(C(=O)C[C@H]1C2(C)C)[C@]3(C)CC[C@H]([C@H](C)CCC(O)C(C)(O)CO)[C@@]3(C)CC4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010802
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
    8.4871    9.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    7.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    6.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    6.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809    4.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114    4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7850    2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5870    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5238    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0912    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6814    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3974    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300    2.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983    8.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    4.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  6  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 12  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
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  6  0  0  0
 26 25  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 29 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 26 37  1  6  0  0  0
 16 38  1  6  0  0  0
 15 39  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010802-3D
FYIcenter.com

 89 92  0     1  0  0  0  0  0999 V2000
    7.3264   -0.0467   -0.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.8873    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    3.0341    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801    1.6834    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3659   -1.2707   -1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -0.9080   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745    0.2819   -3.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.6093    0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6268    0.6428    0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7526   -0.4057    0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1729   -0.5075    0.6108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5402    1.7462    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    0.6500    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.9023    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9446    1.1109    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -0.4868    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.8561    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    1.0774    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -1.2449    1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9631   -0.6664    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5620   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    2.0054    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    0.6935   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.8160    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.9765    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -0.0751   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4214   -1.4502   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.8705    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -0.5687    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    1.1664    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555    2.4065   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -2.6686    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579   -0.4052    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1283    0.2912    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9627   -0.4942   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267    0.1140   -1.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4464   -0.4073   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2832    0.5429   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3479    0.8814   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.6149   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    2.6512    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    2.0514    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    1.0246   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    1.3724    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    1.5529    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.9935   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -2.7524    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.3134    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.1107    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.5492    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.6333    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.4861   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -2.5792    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    2.9924    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.9270    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.6242   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    0.6720   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.1289   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.0830   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -1.7019    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.2152   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.9991    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -1.8250    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.1249    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.3786    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.2071    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    1.5098    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    0.2066    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    1.8798    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    2.4803   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    3.2848    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    2.4824   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -3.1983    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -3.2548    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -2.6877   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   -1.4006   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    0.1623   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727   -0.0993    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    1.7857    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    0.6317   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   -0.7631   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.0383   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -0.0333   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    1.6094   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8758    0.5723    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0265    0.6679   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1880    1.9633   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8830   -1.3719   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5584    0.5727   -4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 35  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4 34  1  0  0  0  0
  4 79  1  0  0  0  0
  5 36  1  0  0  0  0
  5 88  1  0  0  0  0
  6 35  2  0  0  0  0
  7 38  1  0  0  0  0
  7 89  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 24  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 29  1  0  0  0  0
 19 32  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 36  1  0  0  0  0
 34 78  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 1597👍, 0💬