5319860
  -OEChem-04262416282D

 50 51  0     1  0  0  0  0  0999 V2000
    2.9950   -1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -3.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.7796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.2204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3889   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -1.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -3.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -2.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -0.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    1.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.7426    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 22  1  0  0  0  0
 10  3  1  1  0  0  0
  3 35  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 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  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 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  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>
5319860

> <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>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALMYPK7KTOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-2-butenoic acid [(3aR,4S,6E,9Z,11R,11aS)-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_MARKUP>
[(3<I>a</I><I>R</I>,4<I>S</I>,6<I>E</I>,9<I>Z</I>,11<I>R</I>,11<I>a</I><I>S</I>)-11-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-4-yl] (<I>E</I>)-2-methylbut-2-enoate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methylbut-2-enoic acid [(3aR,4S,6E,9Z,11R,11aS)-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/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17+,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUURQISRHJCAJY-QDJZJPPGSA-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)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C

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

> <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  5
7  27  6
8  28  5

$$$$