7-Ketocholesterol
C27H44O2
566-28-9 Copyright (C) 2025 ACS
 33 36  0  0  1  0  0  0  0  0999 V2000
    8.1632    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8006    5.8659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8006    7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    5.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    8.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    9.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4679   10.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8017    9.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4679   12.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6686    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0022    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4669    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6686    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    5.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6686    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953    1.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405    6.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3 19  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
 22 11  1  1  0  0  0
 29 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <cas.rn>
566-28-9

> <ca.index.name>
Cholest-5-en-7-one, 3-hydroxy-, (3β)-

> <molecular.formula>
C27H44O2

> <smiles.canonical>
O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C

> <smiles.isomeric>
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(=CC3=O)C[C@@H](O)CC4)(CC1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H]

> <molecular.weight>
400.64

> <melting.point.experimental>
168-170 °C

> <boiling.point.predicted>
516.685±29.00 °C    Press: 760.00 Torr

> <density.predicted>
1.032±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.680±0.70    Most Acidic Temp: 25 °C

$$$$
