57756003
  -OEChem-04262416502D

 69 68  0     1  0  0  0  0  0999 V2000
   14.9904   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    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
   18.4545   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6305   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0105    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 55  1  0  0  0  0
 13  2  1  1  0  0  0
  2 56  1  0  0  0  0
 15  3  1  6  0  0  0
  3 57  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 19  1  0  0  0  0
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 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
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 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
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 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57756003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADFSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAEwAAJEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E,9S,12S,13S)-9,12,13-trihydroxy-10-octadecenoic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (<I>E</I>,9<I>S</I>,12<I>S</I>,13<I>S</I>)-9,12,13-trihydroxyoctadec-10-enoate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (E,9S,12S,13S)-9,12,13-tris(oxidanyl)octadec-10-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O5/c1-5-6-10-14-19(24)20(25)17-16-18(23)13-11-8-7-9-12-15-21(26)27-22(2,3)4/h16-20,23-25H,5-15H2,1-4H3/b17-16+/t18-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYXIBLULTMXKQS-PFILRCLASA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
386.30322444

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42O5

> <PUBCHEM_MOLECULAR_WEIGHT>
386.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C(C=CC(CCCCCCCC(=O)OC(C)(C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)OC(C)(C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.30322444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  1  6
13  2  5
15  3  6

$$$$