Mrv0541 05061309202D          

 30 33  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    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
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   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
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    5.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
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 28 12  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030442

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOC(=O)C1CC(O)CC2C1C(=O)CC1C(=O)OC(CC21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3

> <INCHI_KEY>
KMLQBHMEPVHNNG-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31592994110093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4560877340000005

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.951724690895585

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.205152004537265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.702939658368824

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
106.41969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diosbulbin H

> <CAS>
67567-13-9

$$$$