Molecule FYI-1010437

A

Molecule Summary:

ID: FYI-1010437
Names:
InChIKey: NAOJYHWAAQJVSQ-UHFFFAOYSA-N
SMILES: C=C(CCC(C(=O)O)C1CC(O)C2(C)C4=C(CCC12C)C3(C)CCC(O)C(C)(C)C3CC4OC5OC(CO)C(O)C(O)C5O)C(C)C

Received at FYIcenter.com on: 2024-06-05

Molecule ID: FYI-1010437 Edit

Molecule Structure InChIKey: NAOJYHWAAQJVSQ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(CCC(C(=O)O)C1CC(O)C2(C)C4=C(CCC12C)C3(C)CCC(O)C(C)(C)C3CC4OC5OC(CO)C(O)C(O)C5O)C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1010437
FYIcenter.com

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.8316   12.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   10.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   12.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   13.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   12.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   10.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    9.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    9.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    9.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    8.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123    6.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    6.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185    5.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5859    4.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5227    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    7.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    5.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    2.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   10.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    6.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    6.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   12.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   13.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   11.5433    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  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  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  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  2  0  0  0  0
 17 12  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
 21 20  1  0  0  0  0
 21 16  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
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 41 32  1  0  0  0  0
 42 13  1  0  0  0  0
 43 12  1  0  0  0  0
 44 11  1  0  0  0  0
 45  8  1  0  0  0  0
 46 45  2  0  0  0  0
 47 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010437-3D
FYIcenter.com

107111  0  0  1  0  0  0  0  0999 V2000
    1.2640    0.9622    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    1.1195    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272    1.0774   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    1.5483   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.0279   -2.1541 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7466    3.9159   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    3.6164   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    5.2260   -1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    3.3657   -3.5359 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5554    2.5001   -3.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    1.2159   -4.3660 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0811    0.5208   -4.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.6198   -5.3908 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6132    1.2917   -6.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.9120   -5.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    1.6147   -5.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    2.9871   -6.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    3.7386   -5.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    3.1880   -5.0125 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6199    4.0893   -6.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    1.1732   -5.1352 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5674    2.0453   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    1.4444   -5.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    0.4187   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4996   -0.9765   -6.1551 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6393   -1.0794   -7.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -1.4337   -5.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -2.0647   -6.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855   -2.2887   -4.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.3431   -5.0726 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0477   -0.7545   -4.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -0.5214   -4.6483 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2342   -1.5309   -5.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -2.9117   -5.1657 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2491   -3.8747   -6.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -3.9577   -7.0353 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1883   -5.0246   -8.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -4.7534   -8.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -4.3395   -6.1251 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0481   -5.6448   -5.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -3.3317   -4.9809 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3093   -3.7191   -4.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -3.2750   -4.2006 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9808   -2.4065   -3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    1.3035    1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    2.7922    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.5204    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.7926   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.9988    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.0241   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    1.6087   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.9072   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    1.2841   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    3.2428   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    5.6699   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    4.4148   -3.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    2.9965   -4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.3077   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.5149   -3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    0.8118   -4.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.2531   -6.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.3965   -7.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.9046   -7.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.9524   -7.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    3.4713   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    4.8063   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    3.6661   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    5.1485   -5.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    3.8632   -6.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    3.9895   -7.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    2.1067   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545    3.0896   -4.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    1.7598   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    1.6143   -6.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    2.3680   -5.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    0.3823   -4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7283    0.7361   -6.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803   -1.6659   -5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692   -0.3425   -7.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -1.2629   -7.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -2.3594   -6.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -2.8796   -7.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165   -1.6048   -3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114   -2.9834   -4.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -2.8848   -3.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -0.3767   -5.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -0.1644   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -1.7778   -3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.5563   -3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -3.1182   -4.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -2.9834   -7.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -5.0394   -8.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -6.0304   -7.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -4.8660   -8.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -4.3719   -6.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.8142   -5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -2.3368   -5.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -4.6917   -4.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -4.2715   -3.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.9324   -3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.9147    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    3.2171    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    3.3582    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    2.9503    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.9015    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.5930    3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.5432    2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 19  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 20  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 24  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 25  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 31  1  0  0  0  0
 30 86  1  0  0  0  0
 31 32  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 32 33  1  0  0  0  0
 32 89  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 34 90  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 36 91  1  0  0  0  0
 37 38  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  0  0  0  0
 43 44  1  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-30, 889👍, 0💬