Chemical Properties of Methyl acetyl-isolithocholate (CAS 1255-51-2)

Methyl acetyl-isolithocholate

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InChI
InChI=1S/C27H44O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17,19-24H,6-16H2,1-5H3/t17-,19-,20+,21+,22-,23+,24+,26+,27-/m0/s1
InChI Key
DVIUCIPCTDVQAP-KJWLHQJJSA-N
Formula
C27H44O4
SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CCC12C
Molecular Weight1
432.64
CAS
1255-51-2
Other Names
  • Methyl 3-O-acetyl-isolithocholate
  • 24-Cholanoic acid, 3-acetoxy-, methyl ester, (3«beta»,5«beta»)-
  • Isolithocholic acid, acetate-methyl ester
  • Cholan-24-oic acid, 3-(acetyloxy)-, methyl ester, (3«beta»,5«beta»)-
  • 5«beta»-Cholan-24-oic acid, 3«beta»-hydroxy-, methyl ester, acetate
  • 5«beta»-Cholanic acid, 3«beta»-hydroxy-, methyl ester, acetate
  • Methyl 3-(acetyloxy)cholan-24-oate, (3«beta»,5«beta»)-
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Physical Properties

Property Value Unit Source
Δf -153.14 kJ/mol Joback Calculated Property
Δfgas -885.97 kJ/mol Joback Calculated Property
Δfus 41.46 kJ/mol Joback Calculated Property
Δvap 90.59 kJ/mol Joback Calculated Property
log10WS -6.61 Crippen Calculated Property
logPoct/wat 6.166 Crippen Calculated Property
McVol 362.730 ml/mol McGowan Calculated Property
Pc 1035.90 kPa Joback Calculated Property
Inp [3162.00; 3162.00]   Show Hide
Inp 3162.00 NIST
Inp 3162.00 NIST
Tboil 999.41 K Joback Calculated Property
Tc 1232.41 K Joback Calculated Property
Tfus 608.37 K Joback Calculated Property
Vc 1.369 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1396.53; 1597.92] J/mol×K [999.41; 1232.41] Show Hide
Cp,gas 1396.53 J/mol×K 999.41 Joback Calculated Property
Cp,gas 1427.80 J/mol×K 1038.24 Joback Calculated Property
Cp,gas 1459.57 J/mol×K 1077.08 Joback Calculated Property
Cp,gas 1492.14 J/mol×K 1115.91 Joback Calculated Property
Cp,gas 1525.84 J/mol×K 1154.74 Joback Calculated Property
Cp,gas 1560.99 J/mol×K 1193.58 Joback Calculated Property
Cp,gas 1597.92 J/mol×K 1232.41 Joback Calculated Property

Similar Compounds

Cholan-24-oic acid, 3-(acetyloxy)-, methyl ester, (3«alpha»,5«beta»)-. Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»)-. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»)-. Isochenodeoxycholic acid, acetate-methyl ester. Isoursodeoxycholic acid, acetate-methyl ester. 5-«beta»-cholestan-3«alpha»-ol, butyrate. Cholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3«alpha»,5«beta»)-. Homooursodeoxycholic acid, acetate-methyl ester. Homochenodeoxycholic acid, acetate-methyl ester. 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»,12«alpha»)-. 3«alpha»,7«alpha»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-. 3«alpha»,7«beta»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester.

Find more compounds similar to Methyl acetyl-isolithocholate.

Sources

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