Molecule FYI-1004420

A

Molecule Summary:

ID: FYI-1004420
Names:
InChIKey: KXBBMPIYFWYLLN-KIYMHBBFSA-N
SMILES: CC[C@@H]4CN3CC[C@@]2(O)C(=Nc1cccc(OC)c12)C3CC4[C@H](CO[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004420 Edit

Molecule Structure InChIKey: KXBBMPIYFWYLLN-KIYMHBBFSA-N

Molecule Structure SMILES String: CC[C@@H]4CN3CC[C@@]2(O)C(=Nc1cccc(OC)c12)C3CC4[C@H](CO[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004420
FYIcenter.com

 41 45  0  0  1  0  0  0  0  0999 V2000
    5.3286    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   12.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   13.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   14.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   11.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  2  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
  2  7  1  0  0  0  0
  8  7  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  1  1  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 37 27  1  0  0  0  0
 37 38  1  6  0  0  0
 39 24  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004420-3D
FYIcenter.com

 79 83  0  0  1  0  0  0  0  0999 V2000
    0.6866   -0.6766    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -0.1666    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.8401   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8610   -0.4854   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.1901   -3.4218 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6013   -0.4365   -4.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1038   -5.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.0402   -5.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0240   -1.7207   -6.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -2.0491   -4.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -2.2148   -3.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -1.2113   -4.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -0.9452   -3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.2757   -4.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    1.2397   -4.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.9632   -5.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.9196   -5.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.1885   -5.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -0.3053   -4.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -2.4843   -3.5573 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4818   -3.2164   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -2.3704   -0.9486 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3948   -2.5037   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6764   -2.0442   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -3.0692   -1.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671   -2.6970   -2.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9901   -3.8468   -3.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693   -4.9346   -2.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4339   -5.8758   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -6.7969   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -5.6531   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5738   -4.5379   -1.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8168   -4.3943   -2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -3.2474   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2956   -3.4036    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656   -2.1731   -1.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8893   -1.8279   -2.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -3.7107    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -4.5231    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -3.6507    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -4.6029    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.0722    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.7150    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.6021   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.2438    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.9063   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.3373   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.5946   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.7645   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.5325   -4.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -0.9834   -5.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.0926   -6.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.9451   -5.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.7069   -7.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -1.6568   -3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.4873   -4.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    2.2043   -5.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    3.7100   -5.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    3.0851   -4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    3.8150   -5.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -3.0779   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -3.6776   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -4.0573   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.7688   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -1.7130    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -1.6651   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -1.2031   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -1.9356   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214   -5.5890   -3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -4.7163   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7518   -5.3506   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8509   -3.4832   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -2.8962   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265   -4.3129    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846   -1.2676   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -1.5434   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -4.4441    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -4.4704    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -5.6164    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 47  1  6  0  0  0
  4  5  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  6  0  0  0
  9 54  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  2  0  0  0  0
 15 57  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 65  1  1  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 68  1  6  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 71  1  1  0  0  0
 33 72  1  0  0  0  0
 34 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 73  1  1  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  1  0  0  0
 37 76  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1348👍, 0💬