Mrv0541 05061310442D          

 29 32  0  0  0  0            999 V2000
    5.2180    3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    1.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    1.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    2.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22  4  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032257

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C1C(C=O)=CC1(O)CC(C)(C)CC21

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-12-5-14(25)6-15(26)18(12)20(27)29-16-8-22(4)17-9-21(2,3)11-23(17,28)7-13(10-24)19(16)22/h5-7,10,16-17,19,25-26,28H,8-9,11H2,1-4H3

> <INCHI_KEY>
CYANGADGENNSLV-UHFFFAOYSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.4648

> <EXACT_MASS>
400.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.96058205406119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-formyl-4a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.795714295666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.558023528444801

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699802643729567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.200716551591449

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
108.3548

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-4a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Armillaritin

> <CAS>
135247-96-0

$$$$