Mrv0541 02241212582D          

 24 26  0  0  0  0            999 V2000
   -4.1545    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7255    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
 13 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026262

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1

> <INCHI_KEY>
KZAPVZIQILABNM-RBZFPXEDSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49406686430704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.735669743000001

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772144308391734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.891324079509455

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
92.61269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
royleanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Royleanone

$$$$