Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   -0.3355   -0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3430    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0998   -0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3840   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5352   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022318

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1

> <INCHI_KEY>
BFZHCUBIASXHPK-ODYOLWGQSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.020342473620424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.8398396036666673

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.545038962490786

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.87532633266298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594841269974141

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.29779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022318

> <GENERIC_NAME>
11alpha-Hydroxyprogesterone

$$$$