Molecule FYI-1004940

A

Molecule Summary:

ID: FYI-1004940
Names:
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
SMILES: CC(=O)[C@H]3CC[C@H]4[C@@H]2CC=C1C[C@@H](OS(=O)(=O)O)CC[C@]1(C)[C@H]2CC[C@]34C

Received at FYIcenter.com on: 2023-10-03

Molecule ID: FYI-1004940 Edit

Molecule Structure InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N

Molecule Structure SMILES String: CC(=O)[C@H]3CC[C@H]4[C@@H]2CC=C1C[C@@H](OS(=O)(=O)O)CC[C@]1(C)[C@H]2CC[C@]34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004940
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    6.1754   11.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   12.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   13.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   11.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   12.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   10.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    9.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   10.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    9.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8104    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9452    1.0405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    6.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   10.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  1  0  0  0  0
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  9  8  1  0  0  0  0
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 12 11  1  0  0  0  0
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 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 16 26  1  6  0  0  0
  8 27  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004940-3D
FYIcenter.com

 59 62  0     1  0  0  0  0  0999 V2000
   -6.2536    0.4313    0.1770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.8332    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    0.0668   -0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -0.2146   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    0.8217    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4865   -0.1769   -0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9299   -0.7435   -0.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049   -1.4633    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.3259    0.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4751   -1.7242    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    2.2273    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.8445    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-10-11, 1800👍, 0💬