
 DIDODECANOYLPHLOROGLUCINOL

 85 85  0  0  0  0  0  0  0  0999 V2000
    5.3549    4.3938  -11.1279 C   0  0  0  0  0
    6.7115    4.3934  -10.4421 C   0  0  0  0  0
    6.6110    4.8802   -8.9966 C   0  0  0  0  0
    7.9821    4.8866   -8.3184 C   0  0  0  0  0
    7.8831    5.3474   -6.8640 C   0  0  0  0  0
    9.2575    5.3672   -6.1916 C   0  0  0  0  0
    9.1494    5.8070   -4.7321 C   0  0  0  0  0
   10.5193    5.8546   -4.0517 C   0  0  0  0  0
   10.3799    6.2854   -2.5923 C   0  0  0  0  0
   11.7341    6.3998   -1.8900 C   0  0  0  0  0
   11.5412    6.8391   -0.4415 C   0  0  0  0  0
   12.8716    7.0717    0.2466 C   0  0  0  0  0
   13.4997    6.1377    0.7497 O   0  0  0  0  0
   13.5254    8.4105    0.2166 C   0  0  0  0  0
   12.8225    9.6246    0.3061 C   0  0  0  0  0
   13.4871   10.8484    0.1002 C   0  0  0  0  0
   14.8803   10.8462   -0.0792 C   0  0  0  0  0
   15.5973    9.6518   -0.0950 C   0  0  0  0  0
   14.9195    8.4448    0.0436 C   0  0  0  0  0
   15.6982    7.3173   -0.0001 O   0  0  0  0  0
   15.5677   12.0242   -0.1844 O   0  0  0  0  0
   12.7441   12.1328   -0.0719 C   0  0  0  0  0
   13.0238   12.8467   -1.0384 O   0  0  0  0  0
   11.5736   12.4992    0.8200 C   0  0  0  0  0
   11.8267   12.4099    2.3227 C   0  0  0  0  0
   10.5205   12.6785    3.0768 C   0  0  0  0  0
   10.7146   12.7686    4.5900 C   0  0  0  0  0
    9.3697   12.9951    5.2870 C   0  0  0  0  0
    9.5303   13.1908    6.7948 C   0  0  0  0  0
    8.1711   13.3896    7.4710 C   0  0  0  0  0
    8.3231   13.6352    8.9726 C   0  0  0  0  0
    6.9622   13.8094    9.6498 C   0  0  0  0  0
    7.1179   14.0811   11.1461 C   0  0  0  0  0
    5.7688   14.2407   11.8289 C   0  0  0  0  0
   11.4924    9.6492    0.6256 O   0  0  0  0  0
    5.4510    4.0326  -12.1566 H   0  0  0  0  0
    4.9322    5.4029  -11.1603 H   0  0  0  0  0
    4.6493    3.7417  -10.6034 H   0  0  0  0  0
    7.3991    5.0357  -11.0047 H   0  0  0  0  0
    7.1248    3.3782  -10.4638 H   0  0  0  0  0
    5.9259    4.2314   -8.4374 H   0  0  0  0  0
    6.1864    5.8914   -8.9769 H   0  0  0  0  0
    8.6600    5.5500   -8.8691 H   0  0  0  0  0
    8.4147    3.8794   -8.3545 H   0  0  0  0  0
    7.2128    4.6773   -6.3118 H   0  0  0  0  0
    7.4408    6.3504   -6.8249 H   0  0  0  0  0
    9.9220    6.0502   -6.7345 H   0  0  0  0  0
    9.7074    4.3683   -6.2418 H   0  0  0  0  0
    8.4938    5.1153   -4.1890 H   0  0  0  0  0
    8.6825    6.7985   -4.6824 H   0  0  0  0  0
   11.1709    6.5573   -4.5847 H   0  0  0  0  0
   10.9943    4.8676   -4.1015 H   0  0  0  0  0
    9.7499    5.5644   -2.0567 H   0  0  0  0  0
    9.8667    7.2542   -2.5483 H   0  0  0  0  0
   12.3664    7.1227   -2.4197 H   0  0  0  0  0
   12.2589    5.4372   -1.9205 H   0  0  0  0  0
   11.0071    6.0671    0.1264 H   0  0  0  0  0
   10.9028    7.7204   -0.4110 H   0  0  0  0  0
   16.6771    9.6429   -0.2160 H   0  0  0  0  0
   15.1587    6.5521    0.3041 H   0  0  0  0  0
   16.4378   11.8608   -0.5854 H   0  0  0  0  0
   10.7023   11.9093    0.5173 H   0  0  0  0  0
   11.3184   13.5420    0.5864 H   0  0  0  0  0
   12.5886   13.1456    2.6072 H   0  0  0  0  0
   12.2169   11.4271    2.6069 H   0  0  0  0  0
    9.8042   11.8794    2.8472 H   0  0  0  0  0
   10.0775   13.6160    2.7177 H   0  0  0  0  0
   11.3976   13.5941    4.8232 H   0  0  0  0  0
   11.1752   11.8469    4.9644 H   0  0  0  0  0
    8.7123   12.1378    5.0958 H   0  0  0  0  0
    8.8782   13.8775    4.8589 H   0  0  0  0  0
   10.1673   14.0632    6.9846 H   0  0  0  0  0
   10.0342   12.3194    7.2298 H   0  0  0  0  0
    7.5464   12.5036    7.3038 H   0  0  0  0  0
    7.6527   14.2407    7.0125 H   0  0  0  0  0
    8.9325   14.5323    9.1365 H   0  0  0  0  0
    8.8558   12.7935    9.4313 H   0  0  0  0  0
    6.3594   12.9052    9.5008 H   0  0  0  0  0
    6.4201   14.6396    9.1808 H   0  0  0  0  0
    7.7076   14.9926   11.2986 H   0  0  0  0  0
    7.6650   13.2577   11.6196 H   0  0  0  0  0
    5.2055   15.0736   11.3963 H   0  0  0  0  0
    5.9060   14.4416   12.8960 H   0  0  0  0  0
    5.1687   13.3308   11.7292 H   0  0  0  0  0
   11.3211    9.0017    1.3345 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 20 60  1  0  0  0
 21 61  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 31  1  0  0  0
 30 74  1  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 82  1  0  0  0
 34 83  1  0  0  0
 34 84  1  0  0  0
 35 85  1  0  0  0
M  END

>  <Chemical Name>
DIDODECANOYLPHLOROGLUCINOL

>  <PubChem CID>
9957245

>  <Formula>
C30H50O5

>  <Molecular Weight>
490.725000

>  <IUPAC Name>
1-(3-dodecanoyl-2,4,6-trihydroxyphenyl)dodecan-1-one

>  <XlogP>
11.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCC(=O)C1=C(C(=C(C=C1O)O)C(=O)CCCCCCCCCCC)O

>  <Isomeric SMILES>
CCCCCCCCCCCC(=O)C1=C(C(=C(C=C1O)O)C(=O)CCCCCCCCCCC)O

>  <InChI Std. ID>
InChI=1S/C30H50O5/c1-3-5-7-9-11-13-15-17-19-21-24(31)28-26(33)23-27(34)29(30(28)35)25(32)22-20-18-16-14-12-10-8-6-4-2/h23,33-35H,3-22H2,1-2H3

>  <InChI Key>
AIKYCZDMJFKXLS-UHFFFAOYSA-N

