CAS No.360-65-6,GLYCODEOXYCHOLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	360-65-6
Name:	GLYCODEOXYCHOLIC ACID
Article Data:	9

Formula:	C₂₆H₄₃NO₅
Molecular Weight:	449.631
Synonyms:	Glycine,N-(3a,12a-dihydroxy-5b-cholan-24-oyl)- (8CI);Glycodeoxycholic acid(6CI,7CI);5b-Cholan-24-amide,N-(carboxymethyl)-3a,12a-dihydroxy- (8CI);Cholane,glycine deriv.;Deoxycholic acid glycine conjugate;Deoxycholylglycine;Deoxyglycocholic acid;Glycodesoxycholic acid;Glycyldeoxycholic acid;
Density:	1.162 g/cm³
Melting Point:	184 °C
Boiling Point:	655.6 °C at 760 mmHg
Flash Point:	350.3 °C
Appearance:	White solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	116.09000
LogP:	3.92070

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Specification

The Glycine, N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]-, with the CAS registry number 360-65-6, has the systematic name of N-[(3alpha,5beta,8xi,9xi,12alpha,14xi)-3,12-dihydroxy-24-oxocholan-24-yl]glycine. It can induced liver cell apoptosis, and may cause DNA separation. And the molecular formula of the chemical is C₂₆H₄₃NO₅.

The characteristics of Glycine, N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]- are as followings: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 2.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 106.86 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 122.54 cm³; (15)Molar Volume: 386.8 cm³; (16)Polarizability: 48.57×10^-24cm³; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.162 g/cm³; (19)Flash Point: 350.3 °C; (20)Enthalpy of Vaporization: 110.54 kJ/mol; (21)Boiling Point: 655.6 °C at 760 mmHg; (22)Vapour Pressure: 5.74E-20 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)CNC(=O)CC[C@@H](C)[C@H]2CCC1C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]12C
(2)InChI: InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18?,19-,20?,21?,22+,25+,26-/m1/s1
(3)InChIKey: WVULKSPCQVQLCU-ZMBDPXIHBD