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| CAS No.: | 459789-99-2 |
|---|---|
| Name: | Obeticholic Acid |
| Molecular Structure: | |
 |
|
| 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 |
| PSA: | 77.76000 |
| LogP: | 5.11400 |
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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