Chemical Properties of Chenodeoxycholic acid, trimethylsilyl ether-methyl ester (CAS 52759-80-5)

InChI

InChI=1S/C31H58O4Si2/c1-21(11-14-28(32)33-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(34-36(5,6)7)19-22(30)20-27(29)35-37(8,9)10/h21-27,29H,11-20H2,1-10H3/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m0/s1

InChI Key

FUVKOFYYHKWFJK-CPENPXANSA-N

Formula

C31H58O4Si2

SMILES

COC(=O)CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C

Molecular Weight¹

550.96

CAS

52759-80-5

Other Names

• Chenodeoxycholic acid, methyl ester, TMS
• Methyl 3-«alpha»,7-«alpha»-dihydroxy-5-«beta»-cholanoate, TMS
• 3-«alpha»,7-«alpha»-Dihydroxy-5-«beta»-cholanoic acid, MeTMS
• 3«alpha»,7«alpha»-Dihydroxy-5«beta»-cholanoic acid, methyl ester-trimethylsilyl ether
• 5-«beta»-Cholanoic acid, 3-«alpha»-7-«alpha»-diydroxy, methyl ester, TMS

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.81		Crippen Calculated Property
logPoct/wat	8.285		Crippen Calculated Property
Inp	[3195.00; 3244.00]
Inp	3225.00		NIST
Inp	3216.00		NIST
Inp	3244.00		NIST
Inp	3198.00		NIST
Inp	3195.00		NIST
Inp	3199.00		NIST
Inp	3199.00		NIST
Inp	3225.00		NIST
Inp	3225.00		NIST
I	[3624.00; 3624.00]
I	3624.00		NIST
I	3624.00		NIST

Similar Compounds

Find more compounds similar to Chenodeoxycholic acid, trimethylsilyl ether-methyl ester.

Sources

• Crippen Method
• Crippen Method
• NIST Webbook

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