56776398
  -OEChem-04252416402D

 53 54  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
    5.3958    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4050    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
    4.5298   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -2.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3958    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5298   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619   -0.0950    0.0000 C   0  0  3  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   -1.5950    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
    5.3958   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.5950    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    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5298   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.2850    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
    2.6663    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -2.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -4.4050    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
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 53  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  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  0  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  0  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 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  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 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  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
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56776398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAijSiAAAAAAgAAAACAEAAEgBFBYAIQACUAAF4AALMYPK7CzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6Z,10Z)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanoic acid [(6Z,10Z)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester

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

> <PUBCHEM_IUPAC_NAME>
[(6Z,10Z)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6Z,10Z)-10-(hydroxymethyl)-6-methanoyl-3-methylidene-5-oxidanyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O7/c1-4-11(2)19(24)27-18-16-12(3)20(25)26-15(16)8-13(9-21)6-5-7-14(10-22)17(18)23/h7-8,10-11,15-18,21,23H,3-6,9H2,1-2H3/b13-8-,14-7+

> <PUBCHEM_IUPAC_INCHIKEY>
KZJNKSIORXDWKH-MHJUWLSHSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
378.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC1C2C(C=C(CCC=C(C1O)C=O)CO)OC(=O)C2=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)OC1C2C(/C=C(/CC/C=C(/C1O)\C=O)\CO)OC(=O)C2=C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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  13  3
9  2  3
22  26  3
11  3  3
8  12  3

$$$$