Molecule FYI-1003132

A

Molecule Summary:

ID: FYI-1003132
Names:
InChIKey: JZIQWNPPBKFOPT-UHFFFAOYSA-N
SMILES: COC(=O)CC3C6(C)C(=O)C=CC5(C)C(=O)OC(C4OC2CC(c1ccoc1)C(C)=C2C34C)C56

Received at FYIcenter.com on: 2023-05-13

Molecule ID: FYI-1003132 Edit

Molecule Structure InChIKey: JZIQWNPPBKFOPT-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CC3C6(C)C(=O)C=CC5(C)C(=O)OC(C4OC2CC(c1ccoc1)C(C)=C2C34C)C56

Download SDF Download SVG Structure in 2D SDF:

FYI-1003132
FYIcenter.com

 64 69  0  0  0  0  0  0  0  0999 V2000
    5.8929    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    5.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   10.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    7.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132    8.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    5.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5667    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    5.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    5.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    5.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    8.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    4.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    6.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   10.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    9.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769    4.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   10.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   10.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8739    5.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0189    3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9413    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2327    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6287    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    8.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    6.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    4.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8887    5.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2596    7.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    7.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    9.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    9.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    8.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441    9.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   10.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588    1.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    1.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910    3.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   10.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    9.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    7.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   11.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251    5.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539    6.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1225    6.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1258    4.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2243    2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1220    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5063    6.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1355    8.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 29  1  0  0  0  0
  5 34  1  0  0  0  0
  6 29  2  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 29  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 27  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003132-3D
FYIcenter.com

 64 69  0  0  1  0  0  0  0  0999 V2000
    4.0126   -4.4346   -6.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -4.6543   -5.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -4.6521   -4.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -4.5370   -3.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559   -4.7780   -3.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085   -3.4679   -3.9093 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8124   -2.1319   -3.2790 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6639   -0.8347   -3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.6966   -3.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293   -1.6431   -5.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -1.0552   -3.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -1.7396   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -1.7940   -0.9256 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5623   -0.4373   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -2.7307    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -3.1039    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -2.9203    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081   -3.2350   -1.0613 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9921   -3.0190   -1.7216 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1080   -3.6680   -1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9727   -4.0353   -2.0845 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1128   -4.9955   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4257   -6.3441   -1.9314 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4291   -7.4483   -2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843   -8.1591   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9708   -9.0300   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9381   -8.8903   -3.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -7.9270   -3.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -6.0955   -2.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5479   -7.2975   -3.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583   -4.7694   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0041   -3.6027   -3.2965 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8835   -2.7781   -4.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -2.5412   -1.8399 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0604   -4.9538   -7.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -3.3683   -6.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -4.8298   -5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -5.5810   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -5.1573   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641   -3.2848   -4.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.7086   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    0.0825   -3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -0.7800   -4.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.0047   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -2.7074   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.4220    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.2295    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    0.4052   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -4.3224   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854   -1.9616   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4033   -3.1233   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   -4.8017   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412   -4.9192   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812   -6.4999   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9368   -8.0321   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   -9.7602   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9254   -7.6831   -4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8349   -7.0597   -4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   -7.8198   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2635   -8.0104   -3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578   -2.5415   -5.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -3.3412   -4.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2347   -1.8388   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -3.4224   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  3  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1461👍, 0💬