Molecule FYI-1012185

A

Molecule Summary:

ID: FYI-1012185
Names:
InChIKey: KRJUHYREONDLND-UHFFFAOYSA-N
SMILES: COC1OC(C(O)C(C)(C)O)CC1C2CCC5(C)C2(C)CCC4(C)C6=C(CC3OC345)C(C)(C)C(=O)CC6

Received at FYIcenter.com on: 2024-08-16

Molecule ID: FYI-1012185 Edit

Molecule Structure InChIKey: KRJUHYREONDLND-UHFFFAOYSA-N

Molecule Structure SMILES String: COC1OC(C(O)C(C)(C)O)CC1C2CCC5(C)C2(C)CCC4(C)C6=C(CC3OC345)C(C)(C)C(=O)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1012185
FYIcenter.com

 37 42  0  0  0  0  0  0  0  0999 V2000
   13.1206    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768    7.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6428    9.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827   10.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290    8.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631    7.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5710    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2572    4.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    6.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    5.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    4.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    5.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    5.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    3.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    7.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4127    8.3272    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  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  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
 12  7  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
 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
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  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 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 16  1  0  0  0  0
 34 15  1  0  0  0  0
 35 12  1  0  0  0  0
 36 11  1  0  0  0  0
 36 10  1  0  0  0  0
 37  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012185-3D
FYIcenter.com

 85 90  0  0  1  0  0  0  0  0999 V2000
    2.9848   -0.7854   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.0118   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    1.3273   -0.6061 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6783    2.0046   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.2994   -1.6002 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0484    4.4003   -2.1912 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3847    4.2748   -1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    4.4686   -3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    3.1926   -4.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.8663   -4.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    5.5105   -4.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    3.4481   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    2.1193    0.5612 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2991    2.4873    1.7405 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7260    2.8009    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    3.4874    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    2.6053    3.7459 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9806    1.8322    4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.6734    3.0450 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9436    0.2072    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    1.5643    3.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    1.5519    5.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    2.9952    5.9185 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7952    3.7741    5.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.8411    7.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    3.1848    7.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588    4.2897    6.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    4.8180    5.9637 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9302    4.7923    4.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    3.5950    4.8872 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6948    2.2395    8.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.8987    7.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    2.5890    9.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    2.1382    9.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    2.4680   11.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    1.6187    9.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    2.3292    8.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.8181   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.7662   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -0.4426   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    1.2414   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    3.3507   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    5.3817   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    3.3428   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    2.3475   -4.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    2.9146   -3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    3.3545   -5.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    4.0919   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    5.0753   -5.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    5.7934   -3.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    5.4571   -3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    3.7034    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    4.3005    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.6227    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    3.4126    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    3.4622    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    1.9103    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675    4.4806    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    3.6585    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.7506    4.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    2.1388    5.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    2.0155    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.1106    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.2915    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.3851    3.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.6460    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.3738    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.8888    5.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.0903    6.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    3.1402    6.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    4.0893    4.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    4.6633    6.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133    3.9720    6.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    5.1028    7.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    5.5916    6.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    0.5616    7.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    0.9968    6.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    0.0852    8.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    2.8407    8.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686    1.7132    9.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    3.4058    9.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    1.7555   10.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.5390    9.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    3.2212    8.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    1.6905    8.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  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 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 22  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-12, 1099👍, 0💬