Mrv1652310061708012D          

 25 28  0  0  1  0            999 V2000
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  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  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  6  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  6  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 13 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017414

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1

> <INCHI_KEY>
OSVMTWJCGUFAOD-KZQROQTASA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07188872166192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4102933220000002

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957139088182295

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209685009427508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69994377685071

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.57489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxyandrostenedione

> <CAS>
566-48-3

> <SYNONYMS>
(1S,2R,10R,11S,15S)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione; formestane

$$$$