Mrv1652306031608012D          

 28 32  0  0  1  0            999 V2000
    5.7877   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4219   -1.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2329   -1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2407   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.9754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7753   -1.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9811   -1.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7151   -0.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 22 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044303

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/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/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

> <INCHI_KEY>
UWBICEKKOYXZRG-WNHSNXHDSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39414201429882

> <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}]heptadecan]-6'-ene-5,5'-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.957320385666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086730761476176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814921295520128

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
96.36619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-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}]heptadecan]-6'-ene-5,5'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-oxopregn-4-ene-21,17a-carbolactone

> <CAS>
976-70-5

$$$$