Mrv1652303232022202D          

 25 28  0  0  0  0            999 V2000
 9998.9167 9999.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7754 9997.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610000.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3421 9999.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6291 9998.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0536 9998.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.341910000.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627410000.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6274 9999.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3419 9998.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6293 9997.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3438 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2030 9999.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4885 9998.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4885 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2030 9997.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9175 9998.8273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.056410000.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0564 9999.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8410 9998.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3259 9999.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.841010000.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.095910001.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9191 9997.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9175 9998.0022    0.0000 C   0  0  2  0  0  0  0  0  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
 11 12  1  0  0  0  0
  9  5  1  6  0  0  0
 12 10  1  0  0  0  0
 10  4  1  1  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  2  2  0  0  0  0
 17  1  1  1  0  0  0
  9 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 10 19  1  0  0  0  0
 19  6  1  6  0  0  0
  7 18  1  0  0  0  0
 18  3  1  1  0  0  0
 22 23  1  1  0  0  0
 25 24  1  1  0  0  0
 16 25  1  0  0  0  0
 25 17  1  0  0  0  0
 25 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006035

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
OKJCFMUGMSVJBG-MISPCMORSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60952385273031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4090811223333346

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705257051634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883949950359319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.69639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006035

> <GENERIC_NAME>
4-Dihydroboldenone

> <SYNONYMS>
17b-hydroxy-5b -Androst-1-en-3-one; 17b-Hydroxy-5b-androst-1-en-3-one; 5b-Androst-1-en-17b-ol-3-one; 5b-Androst-1-ene-17b-ol-3-one

$$$$