Mrv1652305221819062D          

 25 28  0  0  1  0            999 V2000
   10.6456  -15.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635  -15.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704  -14.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595  -14.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420  -14.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668  -13.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3848  -12.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957  -13.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8137  -12.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8208  -12.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384  -11.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361  -11.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5152  -12.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245  -13.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243  -13.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5172  -14.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7993  -14.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0884  -14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065  -13.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5315  -12.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423  -12.9586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2351  -13.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492  -12.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2564  -11.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2977  -11.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  6  0  0  0
 15 20  1  1  0  0  0
 21 22  1  6  0  0  0
 21 15  1  0  0  0  0
 14 21  1  0  0  0  0
 23 12  1  0  0  0  0
 11 23  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040993

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(OC)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

> <INCHI_KEY>
BCWZIZLVBYHFES-PYEWSWHRSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.088785322106204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-6-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377692236649462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.337683878037284

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883954578812724

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14S,15S)-6-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methoxy-17beta-estradiol

$$$$