Molecule FYI-1007531

A

Molecule Summary:

ID: FYI-1007531
Names:
InChIKey: IWBOMWGLKAYAOX-OQLTVIKLSA-N
SMILES: C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC[C@@]45CC5/C=C/C(=O)O

Received at FYIcenter.com on: 2024-02-28

Molecule ID: FYI-1007531 Edit

Molecule Structure InChIKey: IWBOMWGLKAYAOX-OQLTVIKLSA-N

Molecule Structure SMILES String: C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC[C@@]45CC5/C=C/C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007531
FYIcenter.com

 27 31  0  0  1  0  0  0  0  0999 V2000
    6.3007    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3861    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1881    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5575    0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8820    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.3250    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  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  1  0  0  0
 17  6  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 20  2  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  0  0  0  0
 23 22  2  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 20  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007531-3D
FYIcenter.com

 61 65  0  0  1  0  0  0  0  0999 V2000
    2.3111    0.5196   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    0.2982   -1.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2006    1.2537   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    2.7419   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.0732   -1.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7978    4.4456   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    2.1818   -2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.7343   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -0.0759   -3.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799   -1.5485   -2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450   -2.0052   -2.3102 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1574   -1.2271   -0.9542 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2484   -1.9040    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -3.4323   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -3.8477   -1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6292   -3.0780   -2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -3.5175   -2.2117 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1227   -4.3319   -3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -5.2856   -3.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.3060   -1.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3606   -6.5189   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -6.3074   -1.0393 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6836   -6.2096    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -5.9281    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6883   -6.0483    3.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8946   -0.1854   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5743    1.0484    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    3.3792    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9729    4.5465   -2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5959    2.4037   -3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    0.3125   -3.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6523   -1.7002    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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  2  1  1  6  0  0  0
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  3 31  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  1  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
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 15 16  1  6  0  0  0
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 23 24  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
$$$$

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