Mrv1572004221606152D          

 35 39  0  0  1  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
   -2.6003    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    2.5820    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
   -1.0812    2.0435    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
   -0.2640    2.1564    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
   -1.5876    2.6948    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  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  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
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   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
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27  1  1  6  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28  2  1  6  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 21  2  0  0  0  0
 30 26  2  0  0  0  0
 25 31  1  6  0  0  0
 31 26  1  0  0  0  0
 22 32  1  6  0  0  0
 23 33  1  1  0  0  0
 24 34  1  1  0  0  0
 25 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019939

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

> <INCHI_KEY>
HHSXYDOROIURIP-FEZCWRLCSA-N

> <FORMULA>
C28H36O3

> <MOLECULAR_WEIGHT>
420.593

> <EXACT_MASS>
420.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.811212024890395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.085457192666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814884384416805

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
122.90419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retandrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Testosterone 17-phenylpropionate

> <CAS>
1255-49-8

$$$$