Molecule FYI-1003832

A

Molecule Summary:

ID: FYI-1003832
Names:
InChIKey: NEDSAORRUXXBSA-UHFFFAOYSA-N
SMILES: COC(=O)C45OCC36C(CC2C(C)C=c1oc(=O)cc1C2(C)C3C(O)C4O)OC(=O)C(OC(C)=O)C56

Received at FYIcenter.com on: 2023-07-28

Molecule ID: FYI-1003832 Edit

Molecule Structure InChIKey: NEDSAORRUXXBSA-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C45OCC36C(CC2C(C)C=c1oc(=O)cc1C2(C)C3C(O)C4O)OC(=O)C(OC(C)=O)C56

Download SDF Download SVG Structure in 2D SDF:

FYI-1003832
FYIcenter.com

 36 41  0  0  0  0  0  0  0  0999 V2000
    9.8327    7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3495    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9401    3.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048    3.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    1.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366    2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    6.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    6.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    5.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    6.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    3.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    5.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    4.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    3.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114    0.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828    2.9125    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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  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
 15 10  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
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 29 28  1  0  0  0  0
 29 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 17  1  0  0  0  0
 35 16  1  0  0  0  0
 36 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003832-3D
FYIcenter.com

 64 69  0  0  1  0  0  0  0  0999 V2000
   16.9848    4.0796   -4.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2891    3.6523   -3.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9824    3.2518   -3.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4925    3.1725   -4.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2422    2.9067   -2.5329 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8489    2.6623   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8909    1.9297   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512    1.4211   -1.4560 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5384    0.0233   -0.9784 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4420   -0.7004   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782   -0.0438   -1.7308 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1829   -1.1984   -2.3468 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3689   -2.6642   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833   -0.8711   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    0.3160   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    0.5049   -3.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    1.7403   -3.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    2.2904   -4.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    2.3530   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    1.5542   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327    1.5499   -2.1242 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5441    2.6318   -3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.3322   -1.4939 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8311    3.6611   -2.3088 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0201    4.7856   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877    4.1040   -2.2694 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5040    4.8736   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159   -0.8115   -1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745   -0.6830   -2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -1.4367   -2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4779    0.3779   -3.1052 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9552   -0.2893   -4.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8844   -0.7944   -5.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2287   -1.2831   -6.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0936   -0.7807   -4.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    1.5481   -2.7914 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.0270    4.2813   -4.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5428    5.0091   -5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    3.3130   -5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5023    2.5120    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4827    1.1299   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    0.0645    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -1.5717   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7417   -1.1043   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    0.0048   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140   -1.1759   -3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797   -2.8353   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -3.0381   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302   -3.3142   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771   -1.0161   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    2.4849   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890    2.6257   -3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2867    2.8926   -3.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    3.5366   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160    2.6154   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666    3.5069   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098    5.4197   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4079    4.8442   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483    4.2804   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679    0.7893   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1569   -1.4348   -6.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6670   -2.2394   -6.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3762   -0.5422   -7.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8061    1.6306   -3.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  2  3  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  3  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1513👍, 0💬