Molecule FYI-1011421

A

Molecule Summary:

ID: FYI-1011421
Names:
InChIKey: MPDGHEJMBKOTSU-UHFFFAOYSA-N
SMILES: CC1(C)C(O)CCC2(C)C1CCC5(C)C2C(=O)C=C4C3CC(C)(C(=O)O)CCC3(C)CCC45C

Received at FYIcenter.com on: 2024-08-08

Molecule ID: FYI-1011421 Edit

Molecule Structure InChIKey: MPDGHEJMBKOTSU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C)C(O)CCC2(C)C1CCC5(C)C2C(=O)C=C4C3CC(C)(C(=O)O)CCC3(C)CCC45C

Download SDF Download SVG Structure in 2D SDF:

FYI-1011421
FYIcenter.com

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.0752   10.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    8.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    8.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    8.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    8.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    6.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    6.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    6.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    8.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7790    8.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    5.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    4.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    6.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    7.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    7.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923   10.1868    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  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  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 32 18  1  0  0  0  0
 33  6  1  0  0  0  0
 34  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011421-3D
FYIcenter.com

 80 84  0  0  1  0  0  0  0  0999 V2000
   12.6642   -6.3957    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593   -5.6730   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580   -6.7191   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4298   -5.2199   -0.8631 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1901   -6.3232   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1713   -4.2038   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2555   -2.9874   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580   -3.5243   -0.9546 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3552   -4.0636   -2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957   -4.3497    0.2744 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3922   -4.5379    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5995   -3.2654    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -3.0285    0.8624 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7341   -4.4732    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   -2.5364   -0.3471 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0876   -1.5579   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7461   -0.7628   -1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -1.5875   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -2.3786   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -3.3752   -0.9218 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4051   -4.5668   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -4.3123   -3.3019 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7672   -3.4455   -3.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683   -5.6948   -3.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -6.7358   -3.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -5.6860   -5.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -3.5574   -3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -2.3128   -2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.6192   -1.4541 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4949   -3.5481   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.3813   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -0.8528    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -1.9353    0.9636 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2331   -2.4167    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3079   -7.2428    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400   -6.8038    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324   -5.7083    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221   -7.4517   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -6.2949   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632   -7.2912   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924   -4.7069   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6447   -6.8367   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739   -4.7868   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1156   -3.8370   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1260   -2.3076   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7968   -2.4155   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520   -4.4647   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -3.1815   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613   -4.8031   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   -3.7070    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096   -5.0377    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941   -5.2825    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2828   -2.4217    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022   -3.4707    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265   -5.4353    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   -4.7424    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -4.4041    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938   -1.8056    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -0.5207   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -3.7988   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -5.3805   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -4.9627   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -3.4091   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -2.4011   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575   -3.8051   -4.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -4.7726   -5.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -4.2444   -3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -3.1939   -4.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.9199   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -1.5026   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -4.4626   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -3.0484   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -3.8723   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619   -1.6600    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -0.5268   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.3310    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    0.0349   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -1.7017    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -2.5165    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -3.3297    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  3  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 33  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1665👍, 0💬