(3α,5β,6α,7α,12α,23S)-6-Ethyl-3,7,12-trihydroxycholane-23-carboxylic acid
C27H46O5
1199796-29-6 Copyright (C) 2024 ACS
 37 40  0  0  1  0  0  0  0  0999 V2000
    8.0021    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    8.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    8.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7455   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192   11.4655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0244   12.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   14.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559   12.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    5.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  2  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
    4.0011    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4668    4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4668    7.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3720    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7573    3.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    8.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 20  2  1  1  0  0  0
 22  3  1  1  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 18 35  1  6  0  0  0
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 23 29  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
1199796-29-6

> <cas.index.name>
Cholane-23-carboxylic acid, 6-ethyl-3,7,12-trihydroxy-, (3α,5β,6α,7α,12α,23S)-

> <molecular.formula>
C27H46O5

> <molecular.weight>
450.65

> <melting.point.experimental>
150-152 °C

> <boiling.point.predicted>
602.761±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.129±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.797±0.21    Most Acidic Temp: 25 °C

$$$$
