Mrv0541 02241212572D          

 24 26  0  0  0  0            999 V2000
   -4.9205   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4916   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7771   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.2357    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
 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
  9 18  1  6  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>
CHEM026258

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(O)C(=O)C2=C([C@H](O)CC3C(C)(C)CCC[C@]23C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12?,20+/m1/s1

> <INCHI_KEY>
YVSUCPNWDPTGKM-SEYFCWQZSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18078856128024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.5048586759999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.522108731323481

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.594116544356845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0901585465477517

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
94.12819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,10R)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Horminone

$$$$