Molecule FYI-1005001

A

Molecule Summary:

ID: FYI-1005001
Names:
InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N
SMILES: CC4=C3C[C@H]2[C@@H](CC=C1C[C@@H](O)CC[C@@]12C)[C@@H]3CC[C@]46O[C@@H]5C[C@H](C)CN[C@H]5[C@H]6C

Received at FYIcenter.com on: 2023-10-09

Molecule ID: FYI-1005001 Edit

Molecule Structure InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N

Molecule Structure SMILES String: CC4=C3C[C@H]2[C@@H](CC=C1C[C@@H](O)CC[C@@]12C)[C@@H]3CC[C@]46O[C@@H]5C[C@H](C)CN[C@H]5[C@H]6C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005001
FYIcenter.com

 30 35  0  0  1  0  0  0  0  0999 V2000
    2.6566   14.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   13.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   11.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   10.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   10.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    7.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    6.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    5.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    5.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    6.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    7.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    8.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   11.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   12.7355    0.0000 C   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  4  8  1  1  0  0  0
  9  7  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 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
 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
 21 20  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  0  0  0  0
 23 11  1  0  0  0  0
 24 23  2  0  0  0  0
 24  7  1  0  0  0  0
 25 24  1  0  0  0  0
 20 26  1  6  0  0  0
 17 27  1  6  0  0  0
  6 28  1  6  0  0  0
  5 29  1  6  0  0  0
 30 29  1  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005001-3D
FYIcenter.com

 71 76  0     1  0  0  0  0  0999 V2000
    2.8567   -0.0835    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1257    1.0015    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    0.0264   -1.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.0692   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9210   -0.9892    0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6092   -1.3985   -0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8382    0.6237    0.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2796   -0.7028   -0.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1505   -0.0935   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.7961   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.9906    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -0.8124   -1.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7497   -2.0900    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.2519   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -2.1302    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    0.1503   -0.7868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7378   -0.4288    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -0.0823    0.6918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5652    1.2310   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.6465    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    1.7410    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -0.0398    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    1.6736   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    0.9873    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239    0.5278   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0495   -2.2180   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    1.6234   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.9773    1.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6821    1.0442   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    2.1196    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.7026   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.4255    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.1049   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    1.7084   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    1.0583   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -2.9858    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.3746    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.4617   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.5826    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.7400   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.6152    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -2.8970    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    1.1662   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -1.0686    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    0.4911   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    2.0847   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -2.3537    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.3760    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    2.5758    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    2.1661    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7773   -0.8920    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    0.6949    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    2.5356   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4702    2.0274   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.8000    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.9697    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416   -0.2640   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -2.8796   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -2.1831   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -2.6782   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.1518   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    2.2585   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    1.5546   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.1555   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    0.0322    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    2.0413   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438    0.8952   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    2.0888    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258    3.0939    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018    2.0481    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0295    1.7165    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  2 71  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  3 64  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-15, 1780👍, 0💬