Molecule FYI-1004372

A

Molecule Summary:

ID: FYI-1004372
Names:
InChIKey: XUIVQOVWUKSBPP-RUXYTQDTSA-N
SMILES: CC(=O)OC3C(O)[C@H]1C(C)(C)CC[C@H](O)C1(C)[C@@]4(O)C(=O)C[C@](C)(C2CO2)O[C@H]34

Received at FYIcenter.com on: 2023-09-03

Molecule ID: FYI-1004372 Edit

Molecule Structure InChIKey: XUIVQOVWUKSBPP-RUXYTQDTSA-N

Molecule Structure SMILES String: CC(=O)OC3C(O)[C@H]1C(C)(C)CC[C@H](O)C1(C)[C@@]4(O)C(=O)C[C@](C)(C2CO2)O[C@H]34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004372
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
    8.4503    6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    6.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    7.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    7.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    7.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    2.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.9950    0.0000 C   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  2  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
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  8  9  1  6  0  0  0
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 20 18  1  0  0  0  0
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 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
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 28 23  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004372-3D
FYIcenter.com

 61 64  0     1  0  0  0  0  0999 V2000
   -2.2967    0.3221    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.0203   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.8331    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -2.4582   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    2.7339    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -1.6818   -1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -3.3346    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    3.8327   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -1.0354    0.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9678    0.2710   -0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2520   -0.9844    0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0242   -2.2952   -0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3775   -1.1378    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -2.1704    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.6963    0.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-09-16, 2388👍, 0💬