Mrv1718001111818112D          

 33 36  0  0  1  0            999 V2000
   11.0730   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -3.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -3.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7329   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523   -3.1358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4003   -3.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6552   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0142   -4.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7593   -3.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3113   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1183   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3732   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1802   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2421   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8831   -5.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8212   -4.2635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2692   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7872   -4.3009    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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  1  0  0  0
 18 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13946

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/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/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1

> <INCHI_KEY>
UDSFVOAUHKGBEK-CNQKSJKFSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.804687766154686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl undecanoate

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
8.063633875

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.523795671295066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814862904769895

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
135.0162

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone undecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13946

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001033

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Testosterone undecanoate

> <SYNONYMS>
Testosterone undecanoate; Testosterone undeconate; Testosterone undecylate

> <PRODUCTS>
Andriol; Aveed; Jatenzo; Kyzatrex; PMS-testosterone; Taro-testosterone; Tlando

$$$$