CAS No.16564-43-5,GLYCOCHENODEOXYCHOLIC ACID SODIUM SALT Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	16564-43-5
Name:	GLYCOCHENODEOXYCHOLIC ACID SODIUM SALT

Formula:	C₂₆H₄₂NNaO₅
Molecular Weight:	471.613
Synonyms:	Glycine,N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-, monosodium salt (8CI);Glycine,N-[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]-, monosodium salt (9CI);Glycochenodeoxycholic acid sodium salt (6CI,7CI);NSC 681056;Sodiumchenodeoxycholylglycine;Sodiumglycochenodesoxycholate;glycochenodeoxycholic acid sodium;
EINECS:	1592732-453-0
Melting Point:	160-170 °C
Boiling Point:	655.6 °C at 760 mmHg
Flash Point:	350.3 °C
Solubility:	H₂O: 50mg/mL, clear, faintly yellow
Safety:	24/25
PSA:	109.69000
LogP:	2.65030

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Specification

The Sodium glycochenodeoxycholate with its cas register number is 16564-43-5. It also can be called as Glycine, N-[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1) and the IUPAC Name about this chemical is sodium 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino] acetate.

Physical properties about Sodium glycochenodeoxycholate are: (1)ACD/LogP: 3.53; (2)ACD/LogD (pH 5.5): 1.4; (3)ACD/LogD (pH 7.4): -0.04; (4)ACD/BCF (pH 5.5): 2.11; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 14.74; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 76.07Å²; (12)Enthalpy of Vaporization: 110.54 kJ/mol; (13)Vapour Pressure: 5.74E-20 mmHg at 25°C

The Sodium glycochenodeoxycholate is a bile salt formed in the liver from chenodeoxycholate and glycine, usually as the sodium salt. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
(2)InChI: InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1
(3)InChIKey: AAYACJGHNRIFCT-UHFFFAOYSA-M