Mrv1652306031606152D          

 26 29  0  0  1  0            999 V2000
    8.3557   -0.7991    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
    7.5435   -0.6539    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
    6.1708    1.0432    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
    5.3587    1.1884    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
    1.3367    0.1741    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
    2.9224    1.6241    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
    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
    4.8269    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  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
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  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
    1.0596    1.6179    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
    4.5466    1.3336    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
    2.9511   -0.5585    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
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20  2  1  6  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
 18 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042802

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(OCC)=CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,12,15-18H,3,5-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1

> <INCHI_KEY>
QYLJNAMKKXVXBU-JAYZULETSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28528815496979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-5-ethoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-dien-14-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.7293357906666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957830914866925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.767210880459345

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
91.17699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-5-ethoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-dien-14-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Estra-3,5-dien-17-one, 3-ethoxy-

> <CAS>
2863-88-9

$$$$