56642958
  -OEChem-05201310522D

 47 48  0     1  0  0  0  0  0999 V2000
    3.5836    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    1.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5298    1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3958   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3958    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5836   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0279   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513    0.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988    0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    1.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250    1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0279   -0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    0.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
  2 22  1  0  0  0  0
 10  3  1  1  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  8 27  1  6  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALMYPK7KTOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4S,6Z,9E,11S,11aR)-6,10-dimethyl-3-methylidene-11-oxidanyl-2,8-bis(oxidanylidene)-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylacrylic acid [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-2,8-diketo-6,10-dimethyl-3-methylene-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15+,16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LXINRHXYVUTAMQ-VZTPXQGASA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
346.141638

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.37438

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C

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

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.141638

> <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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  2  5
10  3  5
7  26  6
8  27  6

$$$$