Mrv1652303182019222D          

 25 28  0  0  0  0            999 V2000
 9999.308010000.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445010001.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4450 9999.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1715 9998.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3080 9997.9063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.732310000.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0216 9999.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.733610001.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.019110000.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9999.9765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7336 9999.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3071 9999.5578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3071 9998.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0216 9998.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7361 9998.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5965 9999.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8820 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8820 9998.7327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5965 9998.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.232710001.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.448110000.8016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4481 9999.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2327 9999.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.717610000.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.487610001.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18  4  1  6  0  0  0
 16 12  1  0  0  0  0
 19 13  1  0  0  0  0
 13  5  1  6  0  0  0
 12  1  1  1  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 11  6  1  1  0  0  0
 10  7  1  6  0  0  0
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 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 21  1  0  0  0  0
 11 22  1  0  0  0  0
 21  2  1  1  0  0  0
 22  3  1  6  0  0  0
 20 25  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006132

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
QGXBDMJGAMFCBF-HLUDHZFRSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5565776096787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7672845366666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.96171995034024

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321120497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569559187002107

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.80889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB24015

> <GENERIC_NAME>
Androsterone

$$$$