Molecule FYI-1012770

A

Molecule Summary:

ID: FYI-1012770
Names:
InChIKey: XVHXALVCAPLJJX-MREKWHMCSA-N
SMILES: C/C=C(C)/C(=O)O[C@@H]4C=CC3=C2CC(=O)O[C@@H](c1ccoc1)[C@]2(C)CC[C@@H]3[C@@]5(C)C(=O)C[C@]4(C)[C@@H]5CC(=O)OC

Received at FYIcenter.com on: 2024-10-21

Molecule ID: FYI-1012770 Edit

Molecule Structure InChIKey: XVHXALVCAPLJJX-MREKWHMCSA-N

Molecule Structure SMILES String: C/C=C(C)/C(=O)O[C@@H]4C=CC3=C2CC(=O)O[C@@H](c1ccoc1)[C@]2(C)CC[C@@H]3[C@@]5(C)C(=O)C[C@]4(C)[C@@H]5CC(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1012770
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    5.8728    5.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535    2.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068    1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3251    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6761    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0481    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142    4.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3888    6.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    1.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    3.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    9.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636    8.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    8.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8254    8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0016    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0406    8.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5065   10.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1373    9.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    7.2666    0.0000 C   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  6  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  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  3  0  0  0
 22 21  1  0  0  0  0
  7 22  1  1  0  0  0
 22 23  1  6  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 18  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 34 17  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 35  2  0  0  0  0
 17 40  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012770-3D
FYIcenter.com

 78 82  0     1  0  0  0  0  0999 V2000
    1.0282    1.8244   -0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.0103   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.6394   -0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.6330    4.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.0855    2.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    2.6151   -1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -2.4657    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.8051   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -1.9976   -0.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8282   -0.9092    0.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8100    0.3190    0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4293   -2.1041   -1.6061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1456   -0.3244    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -1.4899   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -3.1660   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.3835   -0.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8410   -0.7791   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.4187   -1.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5725   -3.3928    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.4420    2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -2.6624   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.4794   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.0947    1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.5660   -0.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4863    1.0551   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    0.1226   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    0.7992   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.8980   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.5688    3.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.4373   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.2802    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    3.1343   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -1.3911   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -1.9502    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    3.6377    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -2.1211    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.1471    5.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    3.0562    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    4.6107    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    5.2828    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.5779    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.4610   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.7226    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    0.3498   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -4.1181   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -3.4044   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.2436   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -3.8484    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -3.3538    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -4.0814   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.4137    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.5660    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -3.4726   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -2.4354    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    1.5032    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    1.9396    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.4823    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.2171    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.6421   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.0203   -3.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.5652   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.5921   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -2.6695   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -2.3280   -3.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0864   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   -0.9928   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -2.1414    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.4622    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    0.0124    6.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.2074    4.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.1960    5.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    2.1102    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.9357    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    3.7086    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    4.9681   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    4.8152    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    5.2493    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    6.3326    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 37  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7 34  1  0  0  0  0
  7 36  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 25  1  0  0  0  0
 16 47  1  0  0  0  0
 17 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 29  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 31  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  3  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 40  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-25, 804👍, 0💬