Molecule FYI-1008098

A

Molecule Summary:

ID: FYI-1008098
Names:
InChIKey: XRFQIGJMQMCLBR-BZHVJNSISA-N
SMILES: CC(C)[C@H]3Oc2c(ccc1C[C@@H](C)OC(=O)c12)[C@H]3O

Received at FYIcenter.com on: 2024-04-14

Molecule ID: FYI-1008098 Edit

Molecule Structure InChIKey: XRFQIGJMQMCLBR-BZHVJNSISA-N

Molecule Structure SMILES String: CC(C)[C@H]3Oc2c(ccc1C[C@@H](C)OC(=O)c12)[C@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008098
FYIcenter.com

 19 21  0  0  1  0  0  0  0  0999 V2000
    6.7406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    7.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    5.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    8.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  6  1  0  0  0  0
 11 13  1  6  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 10 16  1  6  0  0  0
 17  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 19  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008098-3D
FYIcenter.com

 37 39  0     1  0  0  0  0  0999 V2000
    1.2487    0.8838    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.6211   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    1.5042   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    2.4435    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.2165    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3330   -1.2821    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6311    0.9097   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -1.3782    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.1061    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.0847    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.0481    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.8663    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.5053    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    0.3473   -0.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9700    0.2442    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    2.3970    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -2.3345    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    1.4421    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    0.6686   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    0.3483    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -1.9032    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.8522   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -1.7536   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.7138    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -3.4989    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.1934   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2605    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -0.7964   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    0.7706   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    2.5458    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.9108   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    2.8903   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -3.2109    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -2.5913   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109   -0.1648   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    1.5573   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5238    0.8974    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
$$$$

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2024-07-15, 672👍, 0💬