Chemical Properties of Cholanic acid, 3«alpha»-hydroxy, Me-TMS

InChI

InChI=1S/C28H50O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h19-25H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24+,25+,27+,28-/m0/s1

InChI Key

MMCLGKIAEUXBCF-LHCCZRFYSA-N

Formula

C28H50O3Si

SMILES

COC(=O)CCC(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C

Molecular Weight¹

462.78

Other Names

• 3«alpha»-Hydroxy-5«beta»-cholanic acid, methyl ester, TMS
• Methyl 3-[(trimethylsilyl)oxy]cholan-24-oate, (3«alpha»,5«beta»)-
• 3«alpha»-Hydroxy-5«beta»-cholanoic acid, methyl ester, trimethylsilyl ether
• 3-«alpha»-Hydroxy-5-«beta»-cholanoic acid, methyl ester, TMS ether
• 5-«beta»-Cholanoic acid, 3-«alpha».-hydroxy, methyl ester, TMS
• Lithocholic acid, trimethylsilyl ether, methyl ester
• 3«alpha»-hydroxy-5«beta»-cholanoic acid, MeTMS
• Methyl lithocholate, (3«alpha»,5«beta»)-, tms derivative

• 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	-5.30		Crippen Calculated Property
logPoct/wat	7.455		Crippen Calculated Property
Inp	[3103.00; 3179.00]
Inp	3141.00		NIST
Inp	3141.00		NIST
Inp	3103.00		NIST
Inp	3133.00		NIST
Inp	3179.00		NIST
Inp	3157.00		NIST
Inp	3103.00		NIST
Inp	3103.00		NIST
Inp	3133.00		NIST
Inp	3179.00		NIST
I	[3647.00; 3727.00]
I	3727.00		NIST
I	3647.00		NIST

Similar Compounds

Find more compounds similar to Cholanic acid, 3«alpha»-hydroxy, Me-TMS.

Sources

• Crippen Method
• Crippen Method
• NIST Webbook

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