Molecule FYI-1001571

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A

Molecule Summary:

ID: FYI-1001571
SMILES: O[C@@H]1CC[C@@]2(C)[C@@H](C(=C)CC[C@@H]2[C@]1(C)CO)C/C=C\\1/C(=O)OC[C@@H]1O

Received at FYIcenter.com on: 2022-09-13

Molecule ID: FYI-1001571 Edit

Molecule Structure SMILES String: O[C@@H]1CC[C@@]2(C)[C@@H](C(=C)CC[C@@H]2[C@]1(C)CO)C/C=C1/C(=O)OC[C@@H]1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001571
FYIcenter.com

 25 27  0  0  1  0  0  0  0  0999 V2000
    5.8531    8.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    6.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  7  5  1  0  0  0  0
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  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 12  5  1  0  0  0  0
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 13  2  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
  7 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001571-3D
FYIcenter.com

 55 57  0  0  1  0  0  0  0  0999 V2000
    2.3610    0.5171   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.0138   -0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9604    0.9404    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.4397    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -1.0666    2.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9305   -1.3328    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.4423    3.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0870   -2.9425    4.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -3.4880    5.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -3.8260    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -3.4438    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.9339    1.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8436   -1.4519   -0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0618   -2.3565   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -1.3995   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -2.6496   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.4693    4.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -0.4828    6.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    0.2540    6.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.4877    8.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.1390    9.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    1.5586    8.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.1770    7.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.0859    6.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1528    0.3211    6.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1849   -0.0439    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    1.8914    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.2136    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.6737    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    1.0691    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.5510    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -1.3927    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -2.2859    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.2778    3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -2.8955    5.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -4.5625    5.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -3.7722    3.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -4.8795    3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1901   -2.0140   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.0991   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -0.6424   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -3.1451   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.5622    4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5909    4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -0.9863    7.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    3.0065    7.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    2.5531    7.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    1.4937    5.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.1389    6.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  1  1  0  0  0  0
  2 27  1  1  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 42  1  1  0  0  0
 13 15  1  6  0  0  0
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 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 54  1  6  0  0  0
 25 55  1  0  0  0  0
M  END
$$$$

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2022-10-07, 983👍, 0💬