Taurolithocholic acid
C26H45NO5S
516-90-5 Copyright (C) 2025 ACS
 38 41  0  0  1  0  0  0  0  0999 V2000
    8.1631    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005    6.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8005    8.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1341    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1341    8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1341   10.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   11.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   11.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   12.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016   13.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016   15.1059    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   16.3416   15.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2616   15.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016   16.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6685    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4668    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    5.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5541    2.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    1.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    5.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    7.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 26 15  1  1  0  0  0
 33 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  6  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  6  0  0  0
 24 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 29 38  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
516-90-5

> <cas.index.name>
Ethanesulfonic acid, 2-[[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]amino]-

> <molecular.formula>
C26H45NO5S

> <molecular.weight>
483.71

> <melting.point.experimental>
212-213 °C

> <density.predicted>
1.169±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

$$$$
