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516-90-5

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Basic Information
CAS No.: 516-90-5
Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 516-90-5 (2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid)
Formula: C26H45 N O5 S
Molecular Weight: 483.713
Synonyms: Taurine,N-(3a-hydroxy-5b-cholan-24-oyl)- (8CI);Taurolithocholic acid (6CI,7CI); Cholane, ethanesulfonic acid deriv.; 3a-Hydroxy-5b-cholanoyltaurine; 3a-Hydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Lithocholicacid taurine conjugate; Lithocholyltaurine
Density: 1.169g/cm3
Melting Point: 212-213 °C
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 115.57000
LogP: 6.34760
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Chemistry

Product Name: Taurolithocholic acid
CAS Registry Number: 516-90-5
IUPAC Name: 2-[[(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular Weight: 483.7042 [g/mol]
Molecular Formula: C26H45NO5S
XLogP3-AA: 4.9
H-Bond Donor: 3
H-Bond Acceptor: 5 
Surface Tension: 46.2 dyne/cm
Density: 1.169 g/cm3 
Related Registry Number: 6042-32-6 (mono-hydrochloride salt)
Following is the molecular structure of Taurolithocholic acid (CAS NO.516-90-5) is:

Uses

 Taurolithocholic acid (CAS NO.516-90-5) is a bile salt formed in the liver from lithocholic acid conjugation with taurine, usually as the sodium salt. It solubilizes fats for absorption and is itself absorbed. It is a cholagogue and choleretic.

Toxicity Data With Reference

1.    

add-unr-lym 10 mg/L

     CRNGDP    Carcinogenesis. 15 (1994),1911.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and SOx.

Specification

 Taurolithocholic acid , its cas register number is 516-90-5. It also can be called 2-(((3-alpha,5-beta)-3-Hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ; Lithocholic acid taurine conjugate ; Lithocholyltaurine ; Ethanesulfonic acid, 2-(((3-alpha,5-beta)-3-hydroxy-24-oxocholan-24-yl)amino)- ; Ethanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl)amino)- ; Taurine, N-(3-alpha-hydroxy-5-beta-cholan-24-oyl)- (8CI) ; Taurolithocholic acid (6CI,7CI) .