11256548
  -OEChem-09272320522D

 49 50  0     1  0  0  0  0  0999 V2000
    3.3041    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    0.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1419   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2759    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6088   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    1.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    1.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    1.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -2.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  8  2  1  1  0  0  0
  2 19  1  0  0  0  0
 11  3  1  6  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  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 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11256548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADVSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgABBIAIQACUAAFwAAIMYPK6HyOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>R</I>,6<I>R</I>,7<I>E</I>,10<I>Z</I>,11<I>a</I><I>R</I>)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3<I>a</I>,4,5,11<I>a</I>-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4R,6R,7E,10Z,11aR)-6,10-dimethyl-3-methylidene-6-oxidanyl-2,9-bis(oxidanylidene)-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-2,9-diketo-6,10-dimethyl-3-methylene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15-,16+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DUQSSEQKLJQACA-FESGBCJUSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
348.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C/C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
8  2  5
11  3  6
7  26  6
9  28  5

$$$$