Mrv1909 12131920112D          

 35 38  0  0  1  0            999 V2000
   13.5543   -5.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7668   -5.4371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0322   -5.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0429   -4.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5827   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -6.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0623   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7487   -4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5397   -6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123   -5.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231   -4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7668   -3.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478   -6.6666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3470   -5.4264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5492   -4.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7522   -2.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398   -6.2494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0478   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878   -4.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2142   -4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6171   -6.6559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3325   -7.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137   -7.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053   -6.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6100   -5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053   -7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1899   -6.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1899   -7.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711   -7.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7452   -7.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0335   -5.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3252   -7.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -3.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7376   -3.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  6  0  0  0
  5 34  2  0  0  0  0
 11 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02913

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-4-5-21(30)32-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31)19(29)13-26/h8-10,16-18,20,22,26,28,31H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
MNVQDRXNQLFAHB-OTUUEPHNSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10525863008298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.7843162396666676

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841430242847993

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72960942632821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514084893228624

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
118.23419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-6,11-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02913

> <NAME>
16alpha-butyrloxyprednisolone

> <UNII>
Y8WU33GU4G

$$$$