Mrv1572004221605342D          

 32 35  0  0  1  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24  3  1  6  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  6  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  2  0  0  0  0
 27 23  2  0  0  0  0
 22 28  1  6  0  0  0
 28 23  1  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
 21 31  1  1  0  0  0
 22 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019266

> <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)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1

> <INCHI_KEY>
PPYHLSBUTAPNGT-BKWLFHPQSA-N

> <FORMULA>
C25H38O3

> <MOLECULAR_WEIGHT>
386.576

> <EXACT_MASS>
386.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.69511512722173

> <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 4-methylpentanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.683240981333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81486352883982

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
111.95879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone isocaproate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Testosterone isocaproate

> <CAS>
15262-86-9

$$$$