Molecule FYI-1004940

A

Molecule Summary:

ID: FYI-1004940
Names:
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
SMILES: CC(=O)[C@H]3CC[C@H]4[C@@H]2CC=C1C[C@@H](OS(=O)(=O)O)CC[C@]1(C)[C@H]2CC[C@]34C

Received at FYIcenter.com on: 2023-10-03

Molecule ID: FYI-1004940 Edit

Molecule Structure InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N

Molecule Structure SMILES String: CC(=O)[C@H]3CC[C@H]4[C@@H]2CC=C1C[C@@H](OS(=O)(=O)O)CC[C@]1(C)[C@H]2CC[C@]34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004940
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    6.1754   11.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   12.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   13.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   11.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   12.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   10.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    9.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   10.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    9.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    8.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    8.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    6.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   10.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  6  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 11  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
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  6  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 16 26  1  6  0  0  0
  8 27  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004940-3D
FYIcenter.com

 59 62  0     1  0  0  0  0  0999 V2000
   -6.2536    0.4313    0.1770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.8332    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    0.0668   -0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -0.2146   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    0.8217    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4089   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.1769   -0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5406    0.9801    0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1312    0.8254   -0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5134   -0.5182    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9299   -0.7435   -0.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049   -1.4633    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.3259    0.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4751   -1.7242    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    2.2273    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.8445    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.0010    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.5444   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.3486   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -1.8589    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    1.7486   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -1.1745   -1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.4174   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -2.0038    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -0.3483    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.6782    0.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4842   -1.5572    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.9861    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.8285   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.4133    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -1.3959    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -2.3271    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.1902    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -2.0131   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -2.5958    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    3.1054    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    2.4673   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    2.1514   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.3810    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    2.8918   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    2.2422    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -1.2188   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.5081   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.5217   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.6517    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -2.8290    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    2.6243    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.1667   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -1.2355   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -0.4705   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.3823   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    0.2312   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -2.3828   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -2.7598    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.3937    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -1.3017    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -2.3721    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -1.8870    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.7737   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 59  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1715👍, 0💬