Mrv1652303232021372D          

 25 28  0  0  0  0            999 V2000
10001.446810001.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1679 9998.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.731110000.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0195 9999.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4468 9999.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.307110000.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3071 9997.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3055 9999.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.3055 9998.7317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0200 9998.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7345 9998.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5948 9999.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8803 9999.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8803 9998.7317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5948 9998.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.733110001.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018610000.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0186 9999.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7331 9999.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.232210001.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447610000.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4476 9999.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2322 9999.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.717110000.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.487210001.8415    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
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14  2  1  6  0  0  0
 15  9  1  0  0  0  0
  9  7  1  6  0  0  0
 12  8  1  0  0  0  0
  8  6  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18  8  1  0  0  0  0
 18  4  1  6  0  0  0
 11 19  1  0  0  0  0
 19  3  1  1  0  0  0
 20 21  1  0  0  0  0
 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
 20 25  2  0  0  0  0
 19 22  1  0  0  0  0
 22  5  1  6  0  0  0
 16 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0002697

> <DATABASE_NAME>
bmdb

> <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@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
UOUIARGWRPHDBX-CQZDKXCPSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.42

> <EXACT_MASS>
276.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93661734167234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4672374166666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.961848391949154

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.309468849649495

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3512379990436725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.33379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002697

> <GENERIC_NAME>
19-Norandrosterone

> <SYNONYMS>
(3a,5a)-3-hydroxy-Estran-17-one; 19-Noreoiandrosterone; 3-Hydroxyestran-17-one; 3a-hydroxy-5a-Estran-17-one; 5a-Estran-3a-ol-17-one

$$$$