21394711
  -OEChem-05092401262D

 69 69  0     1  0  0  0  0  0999 V2000
   11.5263    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8564    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 57  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  2  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 25 29  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21394711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADRSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeKyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 8-ethanoyl-13-(3-ethanoylphenoxy)-12-oxidanyl-tridecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H38O6/c1-4-30-25(29)16-8-6-5-7-11-21(19(2)26)12-9-14-23(28)18-31-24-15-10-13-22(17-24)20(3)27/h10,13,15,17,21,23,28H,4-9,11-12,14,16,18H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QTNLRIPBGWIXSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
434.26683893

> <PUBCHEM_MOLECULAR_FORMULA>
C25H38O6

> <PUBCHEM_MOLECULAR_WEIGHT>
434.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCCCCCC(CCCC(COC1=CC=CC(=C1)C(=O)C)O)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCCCCCC(CCCC(COC1=CC=CC(=C1)C(=O)C)O)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.26683893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  3
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8
7  8  3

$$$$