Mrv1718009011811132D          

 36 39  0  0  0  0            999 V2000
   -0.3910    0.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5385   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3959    0.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1101   -1.1587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3959   -0.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8243   -0.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5385   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2527   -0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    2.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -1.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -0.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 22  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 24 17  2  0  0  0  0
  3 25  1  6  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
  1 28  1  1  0  0  0
  9 29  1  1  0  0  0
  2 30  1  1  0  0  0
 31 27  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  1  0  0  0
  6 36  1  6  0  0  0
 13 14  1  0  0  0  0
  6  4  1  0  0  0  0
 19  7  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14632

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

> <INCHI_KEY>
HUMXXHTVHHLNRO-KAJVQRHHSA-N

> <FORMULA>
C27H38O6

> <MOLECULAR_WEIGHT>
458.587

> <EXACT_MASS>
458.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06317550349661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.446286063000001

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.87003170395089

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612663080454276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851343747058946

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
125.89639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Hydeltra-TBA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14632

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000786; DBSALT001635

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Prednisolone tebutate

> <SYNONYMS>
Anhydrous prednisolone tebutate; Prednisolone 21-tert-butylacetate; Prednisolone butylacetate; Prednisolone tebutate; Prednisolone tertiary butylacetate

$$$$