Mrv0541 05061312192D          

 27 28  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034144

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)OC1CC(C)(O)\C=C/C(=O)/C(CO)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h6-8,11,15-17,21,25H,3,5,9-10H2,1-2,4H3/b7-6-,13-8-

> <INCHI_KEY>
CUICTWWBLRZLES-DGOUITMESA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.331463434968654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.7455219993333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.478886523333092

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2065431928502095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8183420631235476

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
98.74369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3aH,4H,5H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1E,4Z,6a,8b,10a)-8-(2-Methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide

> <CAS>
166528-79-6

$$$$