Mrv0541 02231218292D          

 25 28  0  0  1  0            999 V2000
   16.8140  -11.9263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8346  -12.7327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1466  -13.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4380  -12.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5707  -11.6611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1054  -11.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6039  -12.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4172  -11.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0579  -12.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1810  -13.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146  -13.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4678  -14.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297  -14.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9555  -12.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867  -14.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021  -13.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2177  -14.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8694  -11.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6528  -10.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4923  -13.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1466  -12.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8666  -13.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669  -12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1061  -14.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9660  -14.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  6  0  0  0
  3 21  1  1  0  0  0
  2 22  1  6  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000380

> <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(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
MMKYSUOJWFKECQ-SSTWWWIQSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22058565859514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665156

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323122768321674

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839540460266336

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000380

> <GENERIC_NAME>
2-Hydroxyestradiol-3-methyl ether

> <SYNONYMS>
(17b)-3-methoxy-Estra-1,3,5(10)-triene-2,17-diol; 2,3,17beta-trihydroxy-1,3,5[10]-estratriene 2-methyl ether; 2-Hydroxy-17b-estradiol 3-methyl ether; 2-hydroxy-3-methoxyestradiol; 2-Hydroxyestradiol 3-methyl ether; 2-Hydroxyestradiol-3-methylether2-hydroxy-3-methoxy-17beta-estradiol; 2H3MeOE2; 3,17beta-dihydroxy-2-methoxy-1,3,5[10]-estratriene; 3-methoxy-1,3,5[10]-estratriene-2,17beta-diol; 3-methoxy-Estra-1,3,5(10)-triene-2,17b-diol; 3-O-Methyl-2-hydroxyestradiol

$$$$