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  1  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
   -3.8390   -2.0335    0.0000 C   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
   -0.7346   -0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    1.3468    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
   -5.1702   -2.1582    0.0000 O   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  1  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
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  1  0  0  0
  4 16  1  6  0  0  0
  6 17  1  1  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026259

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)14-16(22)12-6-7-13-19(3,10-21)8-5-9-20(13,4)15(12)18(24)17(14)23/h11,13,21,23H,5-10H2,1-4H3/t13-,19+,20-/m0/s1

> <INCHI_KEY>
DXYPTVWSUNHLCG-SVIJTADQSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.261523381093035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.454898586333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.65206893502094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.672811291382052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2013850464406617

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
94.38739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Hydroxyroyleanone

$$$$