33534
  -OEChem-04252402462D

 49 50  0     1  0  0  0  0  0999 V2000
    7.7748    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -3.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    2.3807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9088    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    2.3807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0427   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    3.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967    0.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868   -0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -0.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    0.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    2.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    3.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -3.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 48  1  0  0  0  0
  5 22  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  1  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGCMgINzaCNRqCcUAl4BUIuQeI7PzOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

> <PUBCHEM_IUPAC_NAME>
(4S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-methyl-8,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWTTZBARDOXEAM-NBFOIZRFSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
322.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  1  3
14  17  5
16  18  8
16  20  8
18  21  8
20  22  8
21  23  8
22  23  8

$$$$