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459789-99-2

Basic Information
CAS No.: 459789-99-2
Name: 6-Ethylchenodeoxycholic acid
Molecular Structure:
Molecular Structure of 459789-99-2 (6-Ethylchenodeoxycholic acid)
Formula: C26H44O4
Molecular Weight: 420.63
Synonyms: 6α-ethyl-chenodeoxycholic acid;6-Ethyl-CDCA;
EINECS: 810-245-2
Density: 1.091 g/cm3
Melting Point: 108-110 °C
Boiling Point: 562.9 °C at 760 mmHg
Flash Point: 308.3 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 77.76000
LogP: 5.11400
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    Name:6-Ethylchenodeoxycholic acid Molecular Formula:C26H44O4 Molecular Weight:420.63 CAS NO.:459789-99-2 Application: Name:6-Ethylchenodeoxycholic acid Molecular Formula:C26H44O4 Molecular Weight:420.63 CAS NO.:459789-99-2

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    Obeticholic Acid

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Specification

The 6-Ethylchenodeoxycholic acid with the CAS number 459789-99-2 is also called 6α-ethyl-chenodeoxycholic acid. The IUPAC name is (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoic acid. Its molecular formula is C26H44O4. The classification code is Treatment of primary biliary cirrhosis.

The properties of the 6-Ethylchenodeoxycholic acid are: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 44.76Å2; (7)Index of Refraction: 1.529; (8) Molar Refractivity: 118.97 cm3; (9)Molar Volume: 385.4 cm3; (10)Polarizability: 47.16×10-24cm3; (11)Surface Tension: 42.4 dyne/cm; (12)Enthalpy of Vaporization: 97.21 kJ/mol; (13)Vapour Pressure: 5.16×10-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC[C@@H](C)[C@@H]4[C@]3(CC[C@H]1[C@@H]([C@H](O)[C@@H]([C@@H]2C[C@H](O)CC[C@]12C)CC)[C@@H]3CC4)C
(2)InChI: InChI=1/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
(3)InChIKey: ZXERDUOLZKYMJM-ZWECCWDJBY