Mrv0541 05061306072D          

 23 25  0  0  0  0            999 V2000
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026649

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3

> <INCHI_KEY>
MMRGGLJWHXYKLZ-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.067262225926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.556771591000001

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.536692698731876

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.487205530087063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0214018918583303

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
91.38979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phytocassane E

> <CAS>
181524-78-7

$$$$