Mrv1652306031607292D          

 29 33  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25 14  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 19  2  0  0  0  0
 28 24  2  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043959

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3

> <INCHI_KEY>
RZJSCADWIWNGKI-UHFFFAOYSA-N

> <FORMULA>
C26H32O3

> <MOLECULAR_WEIGHT>
392.539

> <EXACT_MASS>
392.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.236392225758124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl benzoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.860723146333333

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854753864415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.813858233323022

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
114.25179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Testosterone benzoate

> <CAS>
2088-71-3

$$$$