51655407
  -OEChem-05092417042D

 50 51  0     1  0  0  0  0  0999 V2000
    3.5836   -3.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -2.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5298   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3958   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3958   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3958   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -2.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -0.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    3.7869    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  6  0  0  0
  2 33  1  0  0  0  0
 10  3  1  6  0  0  0
  3 22  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 12  1  0  0  0  0
  7 27  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  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 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51655407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALIYPK7KzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>R</I>,5<I>R</I>,6<I>Z</I>,9<I>E</I>,11<I>a</I><I>R</I>)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11<I>a</I>-tetrahydro-3<I>a</I><I>H</I>-cyclodeca[b]furan-5-yl] (<I>Z</I>)-2-methylbut-2-enoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6-,12-9-/t15-,16+,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIHIEAXOTSXYAE-BCBAPJLWSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
360.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OC1C(C2C(CC(=CC(=O)C=C1C)C)OC(=O)C2=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(/C)\C(=O)O[C@H]/1[C@@H]([C@@H]2[C@@H](C/C(=C/C(=O)/C=C1/C)/C)OC(=O)C2=C)O

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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  6
10  3  6
7  27  5
8  28  6

$$$$