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Basic Information
CAS No.: 13284-86-1
Name: SODIUMLITHOCHOLATE
Molecular Structure:
Molecular Structure of 13284-86-1 (SODIUMLITHOCHOLATE)
Formula: C24H40 O3 . Na
Molecular Weight: 399.63
Synonyms: 5b-Cholan-24-oic acid, 3a-hydroxy-, monosodium salt (8CI);5b-Cholanic acid, 3a-hydroxy-, sodium salt (7CI);Cholan-24-oic acid, 3-hydroxy-, monosodium salt, (3a,5b)- (9CI); Monosodium lithocholic acid; Sodium lithocholate
Density: g/cm3
Boiling Point: 511°Cat760mmHg
Flash Point: 276.9°C
Safety: Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of Na2O.
PSA: 60.36000
LogP: 4.17240
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Chemistry

Molecule structure of Sodium lithocholate (CAS NO.13284-86-1) :

IUPAC Name: sodium (4R)-4-[(3R,5R,10S,13R,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]pentanoate 
Molecular Weight: 398.55443 g/mol
Molecular Formula: C24H39NaO3 
Boiling Point: 511 °C at 760 mmHg
Flash Point: 276.9 °C
Enthalpy of Vaporization: 90.01 kJ/mol
Vapour Pressure: 1.4E-12 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 398.27969
MonoIsotopic Mass: 398.27969
Topological Polar Surface Area: 60.4
Heavy Atom Count: 28
Complexity: 580
Defined Atom StereoCenter Count: 6
Undefined Atom StereoCenter Count: 3
Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na+]
Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na+]
InChI: InChI=1S/C24H40O3.Na/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3;/h15-21,25H,4-14H2,1-3H3,(H,26,27);/q;+1/p-1/t15-,16-,17-,18?,19-,20?,21?,23+,24-;/m1./s1
InChIKey Sodium lithocholate (CAS NO.13284-86-1) : AECTYFQKWPXOSR-ZGVXYPMNSA-M

Safety Profile

Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of Na2O.

Specification

 Sodium lithocholate (CAS NO.13284-86-1) is also called CCRIS 4046 ; 5-beta-Cholan-24-oic acid, 3-alpha-hydroxy-, monosodium salt ; Cholan-24-oic acid, 3-hydroxy-, monosodium salt, (3-alpha,5-beta)- (9CI) .