Mrv1909 10082020232D          

 34 37  0  0  0  0            999 V2000
   -0.7495   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4641   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7495    0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6075   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1786    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1784   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
 27 10  1  0  0  0  0
 10 20  1  0  0  0  0
 20  7  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 17 25  1  6  0  0  0
 17 22  1  0  0  0  0
 22 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  1  0  0  0
 22 23  2  0  0  0  0
 16 26  1  1  0  0  0
 27 28  1  1  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14540

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

> <INCHI_KEY>
BMCQMVFGOVHVNG-TUFAYURCSA-N

> <FORMULA>
C25H36O6

> <MOLECULAR_WEIGHT>
432.557

> <EXACT_MASS>
432.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017858793205844704

> <JCHEM_AVERAGE_POLARIZABILITY>
47.743969159805104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-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 butanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.861396357000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.922731955060149

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751424125009274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468829790940458

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
115.77939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone 17-butyrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14540

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001234

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Hydrocortisone butyrate

> <SYNONYMS>
11β,21-dihydroxy-17α-butyryloxy-4-pregnene-3,20-dione; 17-O-butyrylcortisol; Cortisol 17-butyrate; H-17-B; Hydrocortisone butyrate; Hydrocortisone-17alpha-butyrate

> <PRODUCTS>
Aquax-H; Hydrocortisone Butyrate; Hydrocortisone Butyrate Cream (lipid) 0.1%; Locoid; Locoid Lipocream; T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$