Mrv1652306031609232D          

 28 31  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  3  3  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  6  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  6  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  2  0  0  0  0
 25 22  1  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045524

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,4-8,10-13H2,1-2H3/t17-,18+,19+,20+,21+,22?/m1/s1

> <INCHI_KEY>
GBFFSHZRGVVSDW-ASWBSXDLSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7469745614818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-14-hydroxy-14-(3-hydroxyprop-1-yn-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.072933994

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.357151412151495

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.794051286291207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1402316062943143

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
99.17509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-14-hydroxy-14-(3-hydroxyprop-1-yn-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
17β-hydroxy-17-(3-hydroxy-1-propynyl)androst-4-ene-3-one

> <CAS>
55542-26-2

$$$$