Mrv1652305261923532D          

 27 30  0  0  1  0            999 V2000
    7.6473  -11.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473  -11.8401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3617  -12.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762  -11.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762  -11.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3617  -10.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907  -12.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052  -11.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052  -11.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7907  -10.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2197  -10.6026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2197   -9.7776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5052   -9.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4892  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043   -9.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9328  -12.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3059   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052  -10.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907  -11.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191   -9.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072   -8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662   -8.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3059  -11.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 17 24  1  6  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB021982

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
JERGUCIJOXJXHF-TVWVXWENSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65617201917503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.8339333296666673

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.613197522108244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699631740725032

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972436501688699

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.15669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021982

> <GENERIC_NAME>
17alpha-Hydroxypregnenolone

$$$$