(3β,5β,7α,12α)-7,12-Dihydroxy-3-[(1-oxoeicosyl)amino]cholan-24-oic acid
C44H79NO5
246529-22-6 Copyright (C) 2025 ACS
 55 58  0  0  1  0  0  0  0  0999 V2000
    3.5539   11.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    8.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    4.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    5.3056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8105    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5563   11.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8899   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8899    9.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5573   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2248   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5584   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8921   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2259   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2269   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5607   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8944   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2281   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5618   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8956   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2292   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5629   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8966   11.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2304   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    9.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2214    8.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5539    8.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8876   11.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5551    9.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2214    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    7.1883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0894    9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   11.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8888    8.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    6.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0894    6.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1841    7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2224    9.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2224   11.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7986   10.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    7.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   10.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   12.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    5.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  6  0  0  0
 38  2  1  1  0  0  0
 40  3  1  1  0  0  0
 45  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 46  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 50 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 48 50  1  0  0  0  0
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M  END
> <cas.rn>
246529-22-6

> <cas.index.name>
Cholan-24-oic acid, 7,12-dihydroxy-3-[(1-oxoeicosyl)amino]-, (3β,5β,7α,12α)-

> <molecular.formula>
C44H79NO5

> <molecular.weight>
702.10

> <boiling.point.predicted>
806.042±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.051±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

$$$$
