Mrv1652306031606422D          

 30 33  0  0  1  0            999 V2000
    0.4736    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2220    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  6  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  6  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  6  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 17  2  0  0  0  0
 27 15  1  0  0  0  0
 23 27  1  1  0  0  0
 18 28  1  6  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043219

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

> <INCHI_KEY>
QXTWZEGENLVVRE-KOORYGTMSA-N

> <FORMULA>
C23H28O4

> <MOLECULAR_WEIGHT>
368.473

> <EXACT_MASS>
368.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.560311378693264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-14-yl acetate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.478206520999999

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829681290826727

> <JCHEM_PKA_STRONGEST_BASIC>
-4.995531722326171

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
105.46669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
17-Acetoxy-1,4,6-pregnatriene-3,20-dione

> <CAS>
2668-75-9

$$$$