Mrv1652305271900052D          

 28 32  0  0  1  0            999 V2000
   28.3116  -15.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4525  -16.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7074   -9.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6636  -14.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9490  -14.0051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4910  -15.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9490  -13.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.6636  -12.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3780  -14.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3410  -14.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6752  -15.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3780  -13.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6768  -11.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3180  -16.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4760  -14.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1983  -12.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9359  -11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4621  -11.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0318  -16.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3881  -12.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1917  -11.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6458  -15.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4760  -10.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9290  -10.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7042  -10.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3458  -13.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3800  -13.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2376  -12.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  6  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 14 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023096

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

> <INCHI_KEY>
UJVLDDZCTMKXJK-WNHSNXHDSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.4559

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.669085243856564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.595398729

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.93862843295016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.771554231331754

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
97.48279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023096

> <GENERIC_NAME>
Canrenone

$$$$