Mrv1652306031609372D          

 28 32  0  0  0  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    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
    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
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    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  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    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
    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  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 O   0  0  0  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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045726

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(CCC4=CC(OCC5=CC=CC=C5)=CC=C34)C1CC(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3

> <INCHI_KEY>
GDUPBUZZJUIEDX-UHFFFAOYSA-N

> <FORMULA>
C25H30O3

> <MOLECULAR_WEIGHT>
378.512

> <EXACT_MASS>
378.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52334158774805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.540964894666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159245141399648

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623882653380488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
110.36109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Estriol-3-benzylether

> <CAS>
18650-87-8

$$$$