Molecule FYI-1003147

A

Molecule Summary:

ID: FYI-1003147
Names:
InChIKey: PKRYDKCBXWCSAM-FPOVZHCZSA-N
SMILES: C/C(C)=C/Cc2c(O)c1OC(C)(C)[C@@H](O)Cc1cc2[C@@H]4CC(=O)c3c(O)cc(O)cc3O4

Received at FYIcenter.com on: 2023-05-15

Molecule ID: FYI-1003147 Edit

Molecule Structure InChIKey: PKRYDKCBXWCSAM-FPOVZHCZSA-N

Molecule Structure SMILES String: C/C(C)=C/Cc2c(O)c1OC(C)(C)[C@@H](O)Cc1cc2[C@@H]4CC(=O)c3c(O)cc(O)cc3O4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003147
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  4  8  1  1  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  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
 23 10  1  0  0  0  0
 22 24  1  1  0  0  0
 25 21  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30  1  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003147-3D
FYIcenter.com

 60 63  0     1  0  0  0  0  0999 V2000
   -4.6677   -0.0109   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    1.2390    2.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.3194   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.0993   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -1.4439    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -0.1980    1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    3.7767   -1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    1.2008   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9890    1.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3206    2.3038    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.1125    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    0.0477   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.0235   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.0307   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1997    1.0737    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.0443   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    0.7482    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -1.0896   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0554   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.6422    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -2.2703   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.6199    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    1.4233   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    0.5036    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -3.3453   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.6705    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    2.5318   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -4.2035   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    2.7012   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.7701   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -5.2553    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -4.1678   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    2.9194    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    2.6020    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    3.1351    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.5626   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.9064    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955    1.4739   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    2.9608   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    2.3230   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501    0.0566    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4817    1.6000    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2693    0.1998   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -1.6729    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.0628    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.7168   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -1.9683   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.8044    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.4449    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.9296   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    3.2584   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    1.9093   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -5.0987    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -6.2533    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -5.2294    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -5.1883   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -3.6850   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -3.6550   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863    0.1010    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    3.7367   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 48  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 59  1  0  0  0  0
  7 29  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 364👍, 0💬