AG00368R

459789-99-2 | Obetichloic acid

AG00368R

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CAS Number	459789-99-2
Catalog Number	AG00368R(AGN-PC-0WAFO3)
Chemical Name	Obetichloic 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
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
InChI Key	ZXERDUOLZKYMJM-ZWECCWDJSA-N
MDL Number	MFCD16621104
Molecular Formula	C26H44O4
Molecular Weight	420.6252
SMILES	C(C)[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]2CC[C@@]3([C@H](CC[C@H]3[C@@H]2[C@@H]1O)[C@@H](CCC(=O)O)C)C)C)O
UNII	0462Z4S4OZ
Synonyms	6-ECDCA, 6-ethyl chenodeoxycholic acid, 6-ethyl-3,7-dihydroxycholan-24-oic acid, 6-ethylchenodeoxycholic acid, 6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid, 6alpha-ethyl-chenodeoxycholic acid, 6ECDCA, cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6alpha,7alpha)-, DSP-1747, DSP1747, INT 747, INT-747, INT747, obeticholic acid, Ocaliva, Obeticholic acid, INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid, Ocaliva, 459789-99-2, 6alpha-Ethyl-chenodeoxycholic acid, INT747, INT 747, 6-Ethyl-CDCA, UNII-0462Z4S4OZ, DSP-1747, 6-ETHYL-CHENODEOXYCHOLIC ACID, 6alpha-ethylchenodeoxycholic acid, 0462Z4S4OZ, (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, 6ECDCA, (4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethyl-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid, 6-Et CDCA, Obeticholic acid [USAN:INN], obeticholic-acid, Obetichloic acid, 1osv, Ocaliva (TN), AC1L9L5G, SCHEMBL715823, CHEMBL566315, GTPL3435, (3alpha,5beta,6alpha,7alpha)-6-Ethyl-3,7-dihydroxycholan-24-oic acid, BDBM21675, CHEBI:43602, CTK8E7311, DTXSID20196671, EX-A387, ZXERDUOLZKYMJM-ZWECCWDJSA-N, Obeticholic acid (JAN/USAN/INN), 6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid, ZINC14164617, AKOS024259126, Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6alpha,7alpha)-, CS-3813, DB05990, GS-6103, 6-ETHYL-ISO-URSODEOXYCHOLIC ACID, AN-28276, HY-12222, RT-010630, Y1328, C15636, D09360, 3alpha,7alpha-dihydroxy-6alpha-ethyl-5beta-cholan-24-oic acid, (3alpha,5beta,6alpha,7alpha,8xi)-6-Ethyl-3,7-dihydroxycholan-24-oic acid, (3beta,5beta,6alpha,7beta)-6-ethyl-3,7-dihydroxycholan-24-oic acid, (R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, (R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, IU6, Obeticholic acid [USAN], D0M4WA, 6-ethyl chenodeoxycholic acid, DSP1747, C26H44O4, CID447715, ACN-037078, 6-ethyl-3,7-dihydroxycholan-24-oic acid, B4888, C464660, CHC, OCA,

Complexity	649
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	420.324g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	420.634g/mol
Monoisotopic Mass	420.324g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	77.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number