Mrv0541 05061307162D          

 34 36  0  0  0  0            999 V2000
    4.2624    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    7.0511    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    6.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    7.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    5.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 24  1  0  0  0  0
 30 11  1  0  0  0  0
 30 21  1  0  0  0  0
 31 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 13  1  0  0  0  0
 32 25  1  0  0  0  0
 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027830

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3

> <INCHI_KEY>
QHYRSOLVOPZTHU-UHFFFAOYSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.5479

> <EXACT_MASS>
480.23593275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.83504205302755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.353439837666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.23699674563689

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.129275848505497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421063379382895

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
120.71249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate)

> <CAS>
96681-66-2

$$$$