Molecule FYI-1013005

A

Molecule Summary:

ID: FYI-1013005
Names:
InChIKey: UQCRKPUIIYBUJX-UHFFFAOYSA-N
SMILES: O=C(CC(C(=O)OCCOCCOCCOCCOCCO)S(=O)(=O)O)OCCCCCCCCCCCCO

Received at FYIcenter.com on: 2024-11-06

Molecule ID: FYI-1013005 Edit

Molecule Structure InChIKey: UQCRKPUIIYBUJX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CC(C(=O)OCCOCCOCCOCCOCCO)S(=O)(=O)O)OCCCCCCCCCCCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1013005
FYIcenter.com

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   16.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   16.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8861   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   16.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   19.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    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
    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
    2.4248    4.2000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  0  0  0  0
  7  5  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
 14 13  1  0  0  0  0
 15 14  1  0  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  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  4  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  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
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013005-3D
FYIcenter.com

 90 89  0  0  1  0  0  0  0  0999 V2000
    1.0595    0.2923    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.1147    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -1.1809    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -2.3826    0.3333 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1367   -2.5745   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -2.2300   -2.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -3.1604   -0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -4.3816   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -5.4807   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -5.1051    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -6.1078    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -5.6775    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -6.6799    3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -6.2923    4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -7.3723    5.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -6.9829    5.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699   -7.9867    6.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609   -7.5543    7.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -8.5598    8.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9708   -8.1601    9.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2688   -9.2412   10.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1505   -9.4422   11.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.8962    0.5031 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -5.0575    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -3.8953   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -3.6155    1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.0503   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.0845   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    3.4629   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    4.5379   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    5.9169   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    6.9744   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    8.3496   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    9.4046   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   10.7793   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   11.8353   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   13.2116   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   14.2738   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   15.6494   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   16.6337   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -1.1262    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -1.3436   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.2958    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -4.6951   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -4.2333   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -5.6470    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -6.4302   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -6.2579    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -7.0611    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -5.5284    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -4.7268    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -6.1452    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -5.3445    4.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -7.5204    5.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -8.3204    4.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985   -8.1368    7.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901   -8.9372    6.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4307   -7.3995    7.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3391   -6.6028    8.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8413   -8.0150    8.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7292   -7.2184    9.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019  -10.1926    9.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1233   -8.9426   11.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -9.6959   10.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.7992    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.8899   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    2.0737   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    3.6692   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    3.4891    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    4.3368   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    4.5180   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    6.1300   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    5.9481    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    6.7658   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    6.9477   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    8.5603   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    8.3784   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    9.1952   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    9.3755   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   10.9873   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   10.8080   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   11.6240   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   11.8049   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   13.4170   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   13.2372   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   14.0707   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   14.2457   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   15.8805   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   15.6994   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   16.5855   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  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 64  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  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 38  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 39  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 40  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 408👍, 0💬