CAS No.47676-48-2,5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	47676-48-2
Name:	5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER
Article Data:	13

Formula:	C₂₆H₄₄O₅
Molecular Weight:	436.632
Synonyms:	Cholicacid, ethyl ester (6CI);Ethyl cholate;
EINECS:	256-328-1
Density:	1.129 g/cm³
Boiling Point:	552.5 °C at 760 mmHg
Flash Point:	176.6 °C
PSA:	86.99000
LogP:	3.92720

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Specification

This chemical is called Ethyl (3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate, and its CAS registry number is 47676-48-2. With the molecular formula of C₂₆H₄₄O₅, its molecular weight is 436.62.

Other characteristics of the Ethyl (3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate can be summarised as followings: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 325.43; (6)ACD/BCF (pH 7.4): 325.43; (7)ACD/KOC (pH 5.5): 2187.85; (8)ACD/KOC (pH 7.4): 2187.85; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 120.71 cm³; (15)Molar Volume: 386.7 cm³; (16)Polarizability: 47.85×10^-24cm³; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.129 g/cm³; (19)Flash Point: 176.6 °C; (20)Enthalpy of Vaporization: 95.76 kJ/mol; (21)Boiling Point: 552.5 °C at 760 mmHg; (22)Vapour Pressure: 1.64E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]2[C@@H]([C@@]1([C@@H](C[C@H](O)CC1)C[C@H]2O)C)C[C@H](O)[C@@]34C
2.InChI: InChI=1/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
3.InChIKey: FPDXMWHJGOCDQJ-HZAMXZRMBJ