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6-Ethylchenodeoxycholic Acid

CAT: 0572-TRC-E899810-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E899810-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
459789-99-2
Synonyms
Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3α,5β,6α,7α)-; (3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic acid; 3α,7β-Dihydroxy-6α-ethyl-5β-cholan-24-oic acid; 6-ECDCA; 6-Ethylchenodeoxycholic acid; 6α-Ethylchenodeoxycholic acid; INT 747; Obeticholic acid; Ocaliva
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14
Molecular Formula
C26 H44 O4
Molecular Weight
420.63
InChI
InChI=1S/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
Additionnal Information
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
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Obeticholic Acid

Obeticholic acid is a dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is functionally related to a chenodeoxycholic acid.

CAS Number459789-99-2
PubChem CID447715
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
Molecular FormulaC26H44O4
Molecular Weight420.6
XLogP5.7
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity649
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
InChI
InChI=1S/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
InChIKey
ZXERDUOLZKYMJM-ZWECCWDJSA-N
Chemical Structure
2D Structure
2D structure of Obeticholic Acid
CAS: 459789-99-2
CID: 447715
Formula: C26H44O4
MW: 420.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.6
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass420.32395988
Monoisotopic Mass420.32395988
Topological Polar Surface Area77.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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