Mrv0541 05061312262D          

 24 28  0  0  0  0            999 V2000
    7.6127   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -2.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -2.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034301

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3

> <INCHI_KEY>
QGPHRCQDTPCIQI-UHFFFAOYSA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.3545

> <EXACT_MASS>
322.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.81518586207583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.5675180639999997

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552918611868835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.424283050683855

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
90.99130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Shinpterocarpin

> <CAS>
157414-04-5

$$$$