Mrv0541 05061312262D          

 26 30  0  0  0  0            999 V2000
    7.3066    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034306

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3

> <INCHI_KEY>
JQFXBCOZQHXLQX-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.582240842470995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.4098467983333323

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.933505143997218

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330021521662648

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
97.45449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Methoxyphaseollin

> <CAS>
157226-48-7

$$$$