Mrv0541 05061310542D          

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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    4.0930    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
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    5.0182    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
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032505

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3

> <INCHI_KEY>
RJNJFKDVPIFVPQ-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31369299461492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.322283460666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.726111155628878

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089769393572663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.759105149407482

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
93.37919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one

> <CAS>
348113-04-2

$$$$