177677530
  -OEChem-09062604232D

 51 52  0     1  0  0  0  0  0999 V2000
    3.5836   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3959    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5298   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2619    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5836    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    2.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -1.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  9  2  1  6  0  0  0
  2 23  1  0  0  0  0
 11  3  1  1  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  1  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  6  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  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 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177677530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAijSiAAAAAAgAAAACAEAAEgBFBYAIQACUAAF4AAKMYPK7CzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aS,4S,5S,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid [(3aS,4S,5S,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>S</I>,4<I>S</I>,5<I>S</I>,6<I>Z</I>,10<I>Z</I>,11<I>a</I><I>R</I>)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3<I>a</I>,4,5,8,9,11<I>a</I>-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(3aS,4S,5S,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aS,4S,5S,6Z,10Z,11aR)-10-(hydroxymethyl)-6-methanoyl-5-methoxy-3-methylidene-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylacrylic acid [(3aS,4S,5S,6Z,10Z,11aR)-6-formyl-2-keto-5-methoxy-3-methylene-10-methylol-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O7/c1-11(2)19(23)27-18-16-12(3)20(24)26-15(16)8-13(9-21)6-5-7-14(10-22)17(18)25-4/h7-8,10,15-18,21H,1,3,5-6,9H2,2,4H3/b13-8-,14-7+/t15-,16+,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WQCKGEIRROZIBA-LKLQJCFOSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
376.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

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

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=C)C(=O)OC1C2C(C=C(CCC=C(C1OC)C=O)CO)OC(=O)C2=C

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  30  6
9  2  6
11  3  5
8  28  5

$$$$
