4-Hydroxyestrone
C18H22O3
3131-23-5 Copyright (C) 2025 ACS
 24 27  0  0  1  0  0  0  0  0999 V2000
    8.1632    7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    8.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0022    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4668    4.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  6  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <cas.rn>
3131-23-5

> <ca.index.name>
Estra-1,3,5(10)-trien-17-one, 3,4-dihydroxy-

> <molecular.formula>
C18H22O3

> <smiles.canonical>
O=C1CCC2C3CCC4=C(O)C(O)=CC=C4C3CCC12C

> <smiles.isomeric>
C[C@@]12[C@]([C@]3([C@@](C=4C(CC3)=C(O)C(O)=CC4)(CC1)[H])[H])(CCC2=O)[H]

> <molecular.weight>
286.37

> <melting.point.experimental>
260-265 °C    Solvent: Benzene; Methanol

> <boiling.point.predicted>
468.162±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.242±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.060±0.40    Most Acidic Temp: 25 °C

$$$$
