Mrv1909 12102020342D          

 36 39  0  0  0  0            999 V2000
   -2.7786   -3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7937   -1.8954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5783   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3098    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7937   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -1.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6352   -1.8954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3497   -2.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3497   -1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -3.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    1.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -2.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -2.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
 12 24  1  6  0  0  0
 18 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 14 33  1  0  0  0  0
 19 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15999

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCC)[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/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
DNSAKUGJOSFARZ-FOMYWIRZSA-N

> <FORMULA>
C27H38O6

> <MOLECULAR_WEIGHT>
458.595

> <EXACT_MASS>
458.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4536509172803608e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
51.730059494031366

> <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 hexanoate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.748357176666668

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.870023949608203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612662901668992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851343747058946

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
126.07469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prednisolone caproate

> <SYNONYMS>
Prednisolone hexanoate; Prednisolone-21 hexanoate

$$$$