Mrv0541 02231219482D          

 27 30  0  0  1  0            999 V2000
   21.6149   -8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6605   -8.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4156  -12.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8647   -9.6396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8647  -10.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1502  -10.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4357  -10.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6452   -9.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502   -9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6850  -10.8826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6452  -10.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4357   -9.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1267  -10.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1634  -11.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8647   -8.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6784  -11.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4226  -12.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2391   -9.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205  -10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6914  -10.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1385  -10.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9068  -12.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9922   -9.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1315  -11.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2878  -11.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5383  -11.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0446  -10.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003851

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h13,16-18,22,24H,3-12H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
ABBVGECYEGYVPY-CEGNMAFCSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12857279601086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(2-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6590497383333336

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.992330355654328

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.275116104037867

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413699285730961

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.47709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20a-dihydroxyprogesterone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003851

> <GENERIC_NAME>
3a,7a-Dihydroxy-5b-cholestanate

> <SYNONYMS>
17,20a-Dihydroxy-4-pregnen-3-one; 17,20a-dihydroxy-Pregn-4-en-3-one; 17a,20a-Dihydroxy-4-pregnen-3-one; 17a,20a-Dihydroxypregn-4-ene-3-one; 17a,20a-Dihydroxyprogesterone; 17a-Hydroxy-20a-dihydroprogesterone; 20a-Dihydroxyprogesterone; 3alpha,7alpha-Dihydroxy-5beta-cholestanate; Pregn-4-ene-17a,20a-diol-3-one

$$$$