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  • 6-Ethylchenodeoxycholic acid
Name:6-Ethylchenodeoxycholic acid
CAS No:459789-99-2

PRODUCT DESCRIPTION

   

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【Name】

6-Ethylchenodeoxycholic acid
【Iupac name】
(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
【CAS Registry number】
459789-99-2
【Synonyms】
6α-ethyl-chenodeoxycholic acid
6-Ethyl-CDCA
Obeticholic acid
6-ECDCA
【Molecular Formula】
C26H44O4 (Products with the same molecular formula)
【Molecular Weight】
420.63
【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
【Canonical SMILES】
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
【Isomers smiles】
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC
[C@@H]4[C@H](C)CCC(=O)O)C)C)O

Chemical and Physical Properties

【Density】
1.091
【Boiling Point】
562.9°C at 760 mmHg
【Refractive Index】
1.529
【Flash Point】
308.3°C
【Computed Properties】
Molecular Weight:420.62516 [g/mol]
Molecular Formula:C26H44O4
XLogP3-AA:5.7
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:420.32396
MonoIsotopic Mass:420.32396
Topological Polar Surface Area:77.8
Heavy Atom Count:30
Formal Charge:0
Complexity:649
Isotope Atom Count:0
Defined Atom Stereocenter Count:11
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:4
Effective Rotor Count:7.2
Conformer Sampling RMSD:0.8
CID Conformer Count:5

Safety and Handling

【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: 5.16×10-15mmHg 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

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