Chemical Properties of 3«alpha»,6«alpha»,7«alpha»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester

3«alpha»,6«alpha»,7«alpha»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester

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InChI
InChI=1S/C33H50O10/c1-17(9-12-28(38)39-8)23-10-11-24-29-25(16-27(33(23,24)7)41-19(3)35)32(6)14-13-22(40-18(2)34)15-26(32)30(42-20(4)36)31(29)43-21(5)37/h17,22-27,29-31H,9-16H2,1-8H3/t17?,22-,23?,24?,25?,26+,27+,29?,30-,31+,32?,33?/m0/s1
InChI Key
NDZQWHMQQJDYRD-TWDHDTBOSA-N
Formula
C33H50O10
SMILES
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C
Molecular Weight1
606.74
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Physical Properties

Property Value Unit Source
Δf -827.51 kJ/mol Joback Calculated Property
Δfgas -1805.23 kJ/mol Joback Calculated Property
Δfus 68.58 kJ/mol Joback Calculated Property
Δvap 130.49 kJ/mol Joback Calculated Property
log10WS -6.04 Crippen Calculated Property
logPoct/wat 4.791 Crippen Calculated Property
McVol 469.590 ml/mol McGowan Calculated Property
Pc 753.08 kPa Joback Calculated Property
Inp 3474.00 NIST
Tboil 1351.55 K Joback Calculated Property
Tc 1693.42 K Joback Calculated Property
Tfus 879.75 K Joback Calculated Property
Vc 1.774 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [2042.51; 2425.51] J/mol×K [1351.55; 1693.42] Show Hide
Cp,gas 2042.51 J/mol×K 1351.55 Joback Calculated Property
Cp,gas 2094.96 J/mol×K 1408.53 Joback Calculated Property
Cp,gas 2150.91 J/mol×K 1465.51 Joback Calculated Property
Cp,gas 2211.16 J/mol×K 1522.48 Joback Calculated Property
Cp,gas 2276.49 J/mol×K 1579.46 Joback Calculated Property
Cp,gas 2347.67 J/mol×K 1636.44 Joback Calculated Property
Cp,gas 2425.51 J/mol×K 1693.42 Joback Calculated Property

Similar Compounds

3«alpha»,6«beta»,7«alpha»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester. 3«alpha»,6«beta»,7«beta»,12«beta»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester. 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester. «alpha»-Muricholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,6,7-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»,7«alpha»)-. «omega»-Muricholic acid, acetate-methyl ester. «beta»-muricholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»,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. 3«alpha»,7«beta»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. Murocholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,6-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»)-. Cryptofauronyl acetate. Homocholic acid, acetate-methyl ester.

Find more compounds similar to 3«alpha»,6«alpha»,7«alpha»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester.

Sources

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