Mrv0541 02231219342D          

 24 27  0  0  1  0            999 V2000
   24.7862   -8.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3005  -12.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0349  -11.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3206  -10.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7493  -10.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5699  -11.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7493   -9.9418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5632  -12.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3206   -9.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0482  -12.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0349   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074  -12.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5298  -11.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8053  -10.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7916  -12.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5298   -9.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0113  -10.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7493   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0234  -11.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0165  -12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6090  -11.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8920  -10.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8192  -11.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5826  -10.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023046

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(O)CC3CC[C@@]21[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-AWLYHSJUSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09558335786958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
79.3338

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyestran-17-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023046

> <GENERIC_NAME>
19-Norandrosterone

$$$$