CAS No.24404-83-9,Glycolithocholic acid, sodium salt Suppliers

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Basic Information

Molecular Structure:
CAS No.:	24404-83-9
Name:	Glycolithocholic acid, sodium salt

Formula:	C₂₆H₄₂NNaO₄
Molecular Weight:	455.61
Synonyms:	Sodium glycolithocholate;
Melting Point:	210-220 °C
Boiling Point:	619.7 °C at 760 mmHg
Flash Point:	328.6 °C
PSA:	89.46000
LogP:	3.67950

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Specification

The Glycolithocholic acid, sodium salt, with the CAS registry number 24404-83-9, is also known as Sodium glycolithocholate. This chemical's molecular formula is C₂₆H₄₂NNaO₄ and molecular weight is 455.61. What's more, its IUPAC name is sodium 2-[[(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]pentanoyl]amino]acetate.

Physical properties about Glycolithocholic acid, sodium salt are: (1)ACD/LogP: 5.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 75.66; (6)ACD/BCF (pH 7.4): 2.75; (7)ACD/KOC (pH 5.5): 191.02; (8)ACD/KOC (pH 7.4): 6.95; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.84 Å²; (13)Flash Point: 328.6 °C; (14)Enthalpy of Vaporization: 105.31 kJ/mol; (15)Boiling Point: 619.7 °C at 760 mmHg; (16)Vapour Pressure: 5.97E-18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]C(=O)CNC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)CCC4C2CC[C@@H]3C[C@H](O)CC[C@@]34C)C
(2) InChI: InChI=1/C26H43NO4.Na/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3;/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31);/q;+1/p-1/t16-,17-,18-,19?,20-,21?,22?,25+,26-;/m1./s1
(3) InChIKey: LQKBJAKZKFBLIB-IZCCIQKABN