Mrv0541 05061305022D          

 29 31  0  0  0  0            999 V2000
   -3.7044    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -3.9525    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    1.6998    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
   -2.3616   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -2.6438   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  4  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024190

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC(C(CCC(O)=O)C1(C)COC1=CC2=C(C=CC(=O)O2)C=C1)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)

> <INCHI_KEY>
CVWWNYPTZYQCSE-UHFFFAOYSA-N

> <FORMULA>
C24H30O5

> <MOLECULAR_WEIGHT>
398.492

> <EXACT_MASS>
398.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27593702093911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.830275777333335

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.493264888176748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848949765704492

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
112.40109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galbanic acid

> <CAS>
3566-55-0

$$$$