Mrv1652310071707392D          

 31 34  0  0  1  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  1  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  1  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  6  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 13  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 21 27  1  1  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
 30 16  1  0  0  0  0
 18 31  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000332

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16?,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
XUQWWIFROYJHCU-MWBGJKHOSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.449

> <EXACT_MASS>
376.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74800649653526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.30824278133333294

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.854446840544714

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418627336232273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854295100750849

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
98.19179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000332

> <GENERIC_NAME>
18-Oxocortisol

> <SYNONYMS>
11b,17,21-Trihydroxy-3,20-dioxo-pregn-4-en-18-al; 18-Oxocortisol

$$$$