Mrv1652310011601252D          

 26 29  0  0  1  0            999 V2000
    2.1794    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6441    1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8195    1.0691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  6  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  2  0  0  0  0
 17 22  1  6  0  0  0
 14 23  1  6  0  0  0
 24 15  1  0  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006769

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(O)CCC2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(CO)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16-,17-,18-,19+/m0/s1

> <INCHI_KEY>
YLTCTXBDDHSLCS-QVGFNMJESA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.978780543680685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.084652141

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.184199496179385

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.73839920608356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6232056268077709

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.20449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006769

> <GENERIC_NAME>
19-Hydroxytestosterone

> <SYNONYMS>
17beta,19-Dihydroxyandrost-4-en-3-one

$$$$