Mrv0541 05061305122D          

 30 33  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
    7.8739    1.6836    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
    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
    7.3126    1.0789    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
 13  1  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
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 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  2  0  0  0  0
 26 16  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024430

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(C(=O)OC2CC3(C)C2C(C=O)=CC2(O)CC(C)(C)CC32)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3

> <INCHI_KEY>
BGKXQRPQNIXIMH-UHFFFAOYSA-N

> <FORMULA>
C24H30O6

> <MOLECULAR_WEIGHT>
414.4914

> <EXACT_MASS>
414.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13736554043386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-hydroxy-4-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.941608351666666

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.081144556964805

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.765330471570863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.200716551591449

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
112.83709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-03 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-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Armillaripin

> <CAS>
129741-56-6

$$$$