INT-747

CAT: 1410-M14547-07Size: 200 mgDry Ice: NoHazardous: No

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CAT#:1410-M14547-07Size:200 mg

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Description

INT-747 (Obeticholic acid, 6-ECDCA, 6-Ethylchenodeoxycholic acid) is a potent and selective FXR agonist (EC50=99 nM) .

CAS Number

459789-99-2

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

420.6252

Molecular Formula

C26H44O4

Notes

Research use only, not for human use.

Receptor

FXR

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 Number	459789-99-2
PubChem CID	447715
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 Formula	C26H44O4
Molecular Weight	420.6
XLogP	5.7
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	649

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

CAS: 459789-99-2

CID: 447715

Formula: C26H44O4

MW: 420.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	420.6
XLogP3	5.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	420.32395988
Monoisotopic Mass	420.32395988
Topological Polar Surface Area	77.8 Å²
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
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
M10008-01	AMG 747
M13311-01	MLT-747
M23627-01	INT
M34069-01	DuP 747 HCl
M10005-01	INT-767
M32967-01	INT-777
M37664-01	INT. 2
M24248-01	INT-131
M34070-01	(Abs) -DuP 747-HCl
M21626-01	ONO-7475

Alternative Products

Catalog	Name
MBS3604546-01	INT-747
C12853-100mg	Obeticholic Acid (INT-747)
MBS130498-01	INT-747, 6-ECDCA
BA5395-1	BAY-747
MBS3843401-01	MLT-747
MBS5775085	Dup 747

INT-747

Chemical Information

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