Mrv0541 02231220322D          
 
 26 29  0  0  1  0            999 V2000
   11.6924  -11.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1212  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -12.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8357  -11.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2646  -11.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2646  -10.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5501   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810  -10.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810   -9.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9822   -8.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527  -12.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -13.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -9.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
  2 23  1  6  0  0  0
  4 24  1  1  0  0  0
  5 25  1  1  0  0  0
 14 26  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006031

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1

> <INCHI_KEY>
IUNYGQONJQTULL-UKZLPJRTSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.441934948729475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-14,17-dione

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.8440339933333347

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296382196253074

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.086089568919594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569617483205039

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
84.47619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-oxoetiocholanolone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006031

> <GENERIC_NAME>
11-Ketoetiocholanolone

> <SYNONYMS>
(3alpha,5beta)-3-hydroxy-Androstane-11,17-dione; 11-Oxoaetiocholanolone; 11-Oxoetiocholanolone; 3-Hydroxyandrostane-11,17-dione; 3alpha-Hydroxy-11,17-dioxo-5beta-androstane; 3alpha-Hydroxy-5beta-androstane-11,17-dione; 5beta-Androstan-3alpha-ol-11,17-dione

$$$$