53495842
  -OEChem-05042420082D

 41 42  0     1  0  0  0  0  0999 V2000
    6.9473   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -1.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    1.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    2.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  9  2  1  1  0  0  0
  2 35  1  0  0  0  0
 10  3  1  6  0  0  0
  3 37  1  0  0  0  0
 11  4  1  6  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADVSggAICCAAABgCIAijSiAAAAAAgAAAACAEAAEgBFBIAIQACQAAFwAALIYPK7PTOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-10-methyl-3-methylene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-10-methyl-3-methylene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,4<I>S</I>,6<I>E</I>,10<I>S</I>,11<I>R</I>,11<I>a</I><I>S</I>)-4,10,11-trihydroxy-10-methyl-3-methylidene-2-oxo-4,5,8,9,11,11<I>a</I>-hexahydro-3<I>a</I><I>H</I>-cyclodeca[b]furan-6-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-10-methyl-3-methylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,4S,6E,10S,11R,11aS)-10-methyl-3-methylidene-4,10,11-tris(oxidanyl)-2-oxidanylidene-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-2-keto-10-methyl-3-methylene-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O6/c1-8-11-10(17)6-9(7-16)4-3-5-15(2,20)13(18)12(11)21-14(8)19/h4,7,10-13,17-18,20H,1,3,5-6H2,2H3/b9-4+/t10-,11+,12-,13+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQNVBGUMWBYLOU-ZEAHGJADSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
296.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
296.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC=C(CC(C2C(C1O)OC(=O)C2=C)O)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(CC/C=C(\C[C@@H]([C@@H]2[C@@H]([C@H]1O)OC(=O)C2=C)O)/C=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9  2  5
10  3  6
11  4  6
7  22  5
8  23  6

$$$$