Chemical Properties of Methyl cholate (CAS 1448-36-8)

Methyl cholate

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InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m0/s1
InChI Key
DLYVTEULDNMQAR-XQXZXKLNSA-N
Formula
C25H42O5
SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Molecular Weight1
422.60
CAS
1448-36-8
Other Names
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
  • Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholanate
  • Cholic acid, methyl ester
  • Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholanoate
  • Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholan-24-oate
  • Cholanic (5«beta») acid, methyl ester
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Physical Properties

Property Value Unit Source
Δf -361.94 kJ/mol Joback Calculated Property
Δfgas -1097.26 kJ/mol Joback Calculated Property
Δfus 47.90 kJ/mol Joback Calculated Property
Δvap 126.40 kJ/mol Joback Calculated Property
log10WS -4.92 Crippen Calculated Property
logPoct/wat 3.537 Crippen Calculated Property
McVol 344.720 ml/mol McGowan Calculated Property
Pc 1321.35 kPa Joback Calculated Property
Inp [2906.00; 2906.00]   Show Hide
Inp 2906.00 NIST
Inp 2906.00 NIST
I [3537.00; 3537.00]   Show Hide
I 3537.00 NIST
I 3537.00 NIST
Tboil 1144.56 K Joback Calculated Property
Tc 1412.67 K Joback Calculated Property
Tfus 687.65 K Joback Calculated Property
Vc 1.288 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1474.41; 1762.30] J/mol×K [1144.56; 1412.67] Show Hide
Cp,gas 1474.41 J/mol×K 1144.56 Joback Calculated Property
Cp,gas 1514.54 J/mol×K 1189.24 Joback Calculated Property
Cp,gas 1557.15 J/mol×K 1233.93 Joback Calculated Property
Cp,gas 1602.74 J/mol×K 1278.61 Joback Calculated Property
Cp,gas 1651.80 J/mol×K 1323.30 Joback Calculated Property
Cp,gas 1704.82 J/mol×K 1367.98 Joback Calculated Property
Cp,gas 1762.30 J/mol×K 1412.67 Joback Calculated Property

Similar Compounds

allo-Cholanic (5«alpha») acid, methyl ester. Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate. 5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester. Cholic acid. 3Beta,7beta,12beta-trihydroxy-5beta-cholan-24-oic acid. Methyl 5-«beta»-cholan-12-«alpha»-ol-3-one-24-oate. Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)-. 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. Methyl 5-«beta»-cholan-3-«alpha»,7-«alpha»-diol-12-one-24-oate. 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. Methyl 5-«beta»-cholan-3-«alpha»,12-«alpha»-diol-7-one-24-oate. 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. 24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate. Methyl 5-«beta»-cholan-3-«alpha»-ol-7-one-24-oate.

Find more compounds similar to Methyl cholate.

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