Molecule FYI-1007247

A

Molecule Summary:

ID: FYI-1007247
Names:
InChIKey: DNRUBXBYBLAADS-ZVBRDLDKSA-N
SMILES: C=C[C@]4(C)CCC1C(=C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(CO)C23)C4

Received at FYIcenter.com on: 2024-02-10

Molecule ID: FYI-1007247 Edit

Molecule Structure InChIKey: DNRUBXBYBLAADS-ZVBRDLDKSA-N

Molecule Structure SMILES String: C=C[C@]4(C)CCC1C(=C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(CO)C23)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007247
FYIcenter.com

 23 26  0  0  1  0  0  0  0  0999 V2000
   10.8022    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927    4.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927    3.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    4.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    4.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    3.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    4.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  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
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007247-3D
FYIcenter.com

 51 54  0  0  1  0  0  0  0  0999 V2000
    2.4653    4.4036   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    4.1418   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    3.2647   -1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7844    2.1287   -2.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    2.7049   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    3.2997   -3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    4.7464   -2.8659 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2914    5.4666   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    6.7148   -2.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    7.6072   -3.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5090    7.8778   -4.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    8.1544   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    8.5894   -6.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    8.0315   -4.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0536    9.4847   -4.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    7.5468   -5.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    6.0713   -5.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    5.1349   -4.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    5.5142   -4.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4074    5.0935   -5.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    5.6651   -6.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    7.0396   -3.6292 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4127    4.6994   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    5.0084   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    4.0180   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    4.5589   -3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.1430   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    1.8922   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.2955   -3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    2.8737   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    1.6092   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    2.6831   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    3.2406   -4.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    4.7117   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    7.1814   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    8.5564   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   10.0913   -4.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   10.0066   -3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    9.5179   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    8.1650   -5.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288    7.7036   -4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    5.9236   -6.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    5.8158   -5.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    4.1028   -4.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    5.1798   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    5.2871   -5.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    4.0155   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    5.2276   -7.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    7.0917   -2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    4.5679   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    5.3700   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  6  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 15  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 1058👍, 0💬