31326
  -OEChem-05082408232D

 61 63  0     1  0  0  0  0  0999 V2000
    4.8362    1.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.7096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7768   -1.2096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7768   -0.2096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6136   -1.6052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6428    0.2904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5088   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    0.5789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5088   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189   -0.8392    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4448   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    0.1294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3186    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -1.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -3.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -2.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -2.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -3.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    0.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -2.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -3.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397   -2.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    1.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022    0.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066    0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    0.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371   -1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    2.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    2.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 56  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  5 61  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAYAGDAAAAAGgAACAAADxSggAICCAAABgCIAKDSCAIAAAAgAAAIAAFAAAgBEBIAAAACQAAEwAADAAHKzPDPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyacetic acid (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.0<SUP>1,8</SUP>]tetradecanyl) 2-hydroxyacetate

> <PUBCHEM_IUPAC_NAME>
(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-ethenyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-oxidanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyacetic acid (3-hydroxy-9-keto-2,4,7,14-tetramethyl-4-vinyl-6-tricyclo[5.4.3.01,8]tetradecanyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZRZNJUXESFHSIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
378.24062418

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.24062418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
13  1  3
10  22  3
18  23  3
16  2  3
6  11  3
7  15  3
8  20  3
9  21  3

$$$$