Molecule FYI-1004241

A

Molecule Summary:

ID: FYI-1004241
Names:
InChIKey: XQCGNURMLWFQJR-UHFFFAOYSA-N
SMILES: COC6CC(OC5CCC4(C=O)C3CCC2(C)C(C1=CC(=O)OC1)CCC2(O)C3CCC4(O)C5)OC(C)C6O

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004241 Edit

Molecule Structure InChIKey: XQCGNURMLWFQJR-UHFFFAOYSA-N

Molecule Structure SMILES String: COC6CC(OC5CCC4(C=O)C3CCC2(C)C(C1=CC(=O)OC1)CCC2(O)C3CCC4(O)C5)OC(C)C6O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004241
FYIcenter.com

 39 44  0  0  0  0  0  0  0  0999 V2000
    6.0622   13.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    7.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    8.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8532    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.1608    0.0000 O   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 12  1  0  0  0  0
 25 24  1  0  0  0  0
 25  9  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 33 28  1  0  0  0  0
 34 16  1  0  0  0  0
 35 12  1  0  0  0  0
 36 35  2  0  0  0  0
 37  4  1  0  0  0  0
 38 37  1  0  0  0  0
 39  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004241-3D
FYIcenter.com

 83 88  0  0  1  0  0  0  0  0999 V2000
    5.0799   -1.8882   -6.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.8654   -6.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.8055   -6.8716 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8628    0.5377   -6.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.3004   -4.7054 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3986    1.4383   -3.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    2.6280   -4.1436 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3141    3.7739   -3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    3.5991   -1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    4.0163   -1.3565 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8126    3.7822   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    3.7921   -0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.5639   -0.0160 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7920    5.9910   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    6.1165   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    5.0698    0.2450 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9960    4.5467   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    5.5943    1.3902 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4063    5.5721    2.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    6.0628    3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    5.7180    5.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    5.9663    6.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    5.0771    4.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    4.8808    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    4.4107    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    3.1217    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    3.7901    0.9647 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3766    4.0263    2.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    3.3790    0.6303 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4326    1.8966    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    1.4903   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    2.6131   -2.0192 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4489    2.3759   -2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    2.6269   -3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.3375   -4.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -1.6149   -5.4270 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1475   -2.4188   -5.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -1.4196   -6.9078 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6202   -2.6565   -7.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.8648   -5.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -1.1210   -5.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -1.8376   -7.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.6812   -7.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.1676   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    1.0847   -6.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.3999   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    2.8536   -5.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    4.7736   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    3.7039   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    4.1597   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    2.5857   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    3.5559    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    4.9183    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    6.6487    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    6.4417   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    7.1327   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    6.0226   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    5.4003   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    3.8000   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    3.9675   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    6.5870    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    6.6173    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    3.8150    3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    5.3366    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    4.1547    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    4.7849    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    2.5681    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    2.4613    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    3.1569    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    3.4208    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.6848    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    1.1424    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.9565   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7382   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    2.5617   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    3.5787   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    1.8605   -4.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -2.2208   -4.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.9669   -5.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -2.4805   -4.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -3.4416   -5.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -0.7531   -7.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -3.0734   -7.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 61  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 39  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1421👍, 0💬