Mrv1909 04202216452D          

 33 36  0  0  1  0            999 V2000
   -7.0845    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    0.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6017    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1537    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0226   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -0.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1116   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -0.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3046   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.0715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6296   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 14  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03459

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h22,24-27H,4-21H2,1-3H3/t22-,24-,25-,26-,27-,29-,30-/m0/s1

> <INCHI_KEY>
AOQIVBOEDICQDB-KNWHVVHCSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
58.45746255639407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl undecanoate

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
8.109468210000003

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.869630843492515

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
134.18949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrotestosterone undecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03459

> <NAME>
Dihydrotestosterone undecanoate

> <UNII>
8DVD393EG2

$$$$