Mrv0541 02231218282D          

 26 29  0  0  1  0            999 V2000
   13.8568  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2858  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147  -10.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4291   -9.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2137  -10.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986   -9.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2137   -8.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4291   -9.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4291   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -8.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -9.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2858  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4686   -8.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424  -11.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1423  -12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -10.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -9.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4291  -10.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 20 21  1  0  0  0  0
  1 20  1  0  0  0  0
 22 23  1  0  0  0  0
  2 22  1  0  0  0  0
 17 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000344

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

> <INCHI_KEY>
AVCFXYYRWRZONV-BKRJIHRRSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37010614160621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.7337241186666668

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839109566481017

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
90.85019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000344

> <GENERIC_NAME>
2-Methoxyestradiol-3-methylether

> <SYNONYMS>
(17b)-2,3-dimethoxy-Estra-1,3,5(10)-trien-17-ol; 2,3-dimethoxy-Estra-1,3,5(10)-trien-17b-ol; 2-Hydroxy-17b-estradiol 2,3-dimethyl ether; 2-Hydroxyestradiol 2,3-dimethyl ether; 2-Methoxy-17b-estradiol 3-methyl ether; 2-Methoxyestradiol-3-O-methyl ether 

$$$$