Molecule FYI-1002463

A

Molecule Summary:

ID: FYI-1002463
Names:
InChIKey: LSKSXWZFRKMWNC-UHFFFAOYSA-N
SMILES: COc3cc(C(C1C(=O)CC(C)(C)CC1=O)C2C(=O)CC(C)(C)CC2=O)ccc3O

Received at FYIcenter.com on: 2023-03-31

Molecule ID: FYI-1002463 Edit

Molecule Structure InChIKey: LSKSXWZFRKMWNC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(C(C1C(=O)CC(C)(C)CC1=O)C2C(=O)CC(C)(C)CC2=O)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002463
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.6228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    4.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    5.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    4.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002463-3D
FYIcenter.com

 60 62  0     0  0  0  0  0  0999 V2000
    2.0207   -2.0948    1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.3817    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.9063   -2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    2.3719    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -2.9977   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.6172    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.1634   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    0.1489    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    1.5603   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -0.4786   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.5905    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -1.5848   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    0.8658   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    2.7162   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.8250    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.2410    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.2257    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.6254   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.9892    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -0.8548    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.8380   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939   -0.3748    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.8483   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153    4.0075    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -1.4599   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -1.1469    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -2.3944   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.0813    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -2.7052    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -2.3568   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.1322   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.3864    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    2.3126   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.5316   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -1.7533   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.8382   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    1.6712   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    3.6674   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    2.6946   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    0.7682    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    2.1777    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -0.0726   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -1.7941   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -0.9248   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.1202    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -1.3233    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645    0.3964    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    1.7365    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    2.3894   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    0.8463   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    4.5650    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    4.5781   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    3.9730    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.2955   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.6598    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -2.3113    2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -3.9782    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.3788   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -2.2414   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -2.9819   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1619👍, 0💬