Taurocholic acid
C26H45NO7S
81-24-3 Copyright (C) 2024 ACS
 40 43  0  0  1  0  0  0  0  0999 V2000
    8.0020    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    7.2727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7455    8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    7.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    9.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   11.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   12.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559   11.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3031   13.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768   15.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820   16.4769    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3361   17.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279   15.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872   17.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 O   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
    6.6684    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0020    3.8500    0.0000 C   0  0  2  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
    6.6684    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0020    5.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4667    3.3740    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
    9.4667    5.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    6.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3720    4.6200    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
    2.6673    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7573    1.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    2.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    4.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    6.6359    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
 22  1  1  6  0  0  0
 23  2  1  1  0  0  0
 25  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 29 17  1  6  0  0  0
 35 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  1  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  6  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 39  1  6  0  0  0
 31 33  1  0  0  0  0
 31 40  1  1  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
81-24-3

> <cas.index.name>
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

> <molecular.formula>
C26H45NO7S

> <molecular.weight>
515.71

> <melting.point.experimental>
125 °C (decomp)

> <density.predicted>
1.265±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.415±0.50    Most Acidic Temp: 25 °C

$$$$
