AG0039AV

474-25-9 | Chenodeoxycholic Acid MaxSpec® Standard

AG0039AV

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CAS Number	474-25-9
Catalog Number	AG0039AV(AGN-PC-0OALAA)
Chemical Name	Chenodeoxycholic Acid MaxSpec® Standard
EC Number	207-481-8
IUPAC Name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChI Key	RUDATBOHQWOJDD-BSWAIDMHSA-N
MDL Number	MFCD00064142
Molecular Formula	C24H40O4
Molecular Weight	392.5720
SMILES	C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
UNII	0GEI24LG0J
Synonyms	Acid, Chenic, Acid, Chenique, Acid, Chenodeoxycholic, Acid, Gallodesoxycholic, Chenic Acid, Chenique Acid, Chenix, Chenodeoxycholate, Chenodeoxycholate, Sodium, Chenodeoxycholic Acid, Chenodiol, Chenofalk, Chenophalk, Gallodesoxycholic Acid, Henohol, Quenobilan, Quenocol, Sodium Chenodeoxycholate, chenodeoxycholic acid, Chenodiol, Chenix, Chenic acid, 474-25-9, Cdca, Chenodeoxycholate, Chendol, Chenodesoxycholic acid, Gallodesoxycholic acid, Anthropodeoxycholic acid, Chenofalk, Anthropodesoxycholic acid, Anthropododesoxycholic acid, Chenodesoxycholsaeure, Henohol, Xenbilox, Chenique Acid, Chenodiol [USAN], 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid, Sodium chenodeoxycholate, Acido chenodeoxicholico, Chenodesoxycholsaeure [German], Acide chenodeoxycholique, 7-alpha-Hydroxylithocholic acid, Acidum chenodeoxycholicum, Chenocholic acid, UNII-0GEI24LG0J, 3alpha,7alpha-Dihydroxy-5beta-cholanic acid, Acide chenodeoxycholique [INN-French], Acido chenodeoxicholico [INN-Spanish], Acidum chenodeoxycholicum [INN-Latin], Chendeoxycholic Acid, 3-alpha,7-alpha-Dihydroxycholanic acid, CCRIS 2195, EINECS 207-481-8, 3-alpha,7-alpha-Dihydroxycholansaeure [German], 3-alpha,7-alpha-Dihydroxycholansaeure, NSC 657949, 0GEI24LG0J, 3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid, 7alpha-hydroxylithocholic acid, CHEBI:16755, Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-, RUDATBOHQWOJDD-BSWAIDMHSA-N, Chenodiol (USAN), (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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, 5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-, (3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid, DSSTox_CID_260, DSSTox_RID_75469, DSSTox_GSID_20260, Cholan-24-oic acid, 3,7-dihydroxy-, (3a,5b,7a)-, (3beta,7beta,8xi,9xi,14xi,17alpha)-3,7-dihydroxycholan-24-oic acid, Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)-, Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI), 5beta-Cholanic acid-3alpha,7alpha-diol, (4R)-4-((1S,2S,7S,11S,5R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid, (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, 5 beta-Cholanic acid-3,7-diol, Chenocedon, Chendal, Chenocol, Chenodal, Chenodex, Chenorm, Chenossil, Cholanorm, Fluibil, Hekbilin, Kebilis, Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.alpha.)-, MFCD00064142, NSC657949, NCGC00016387-02, CAS-474-25-9, JN3, (+)-chenodeoxycholate, Prestwick0_000285, Prestwick1_000285, Prestwick2_000285, Prestwick3_000285, Spectrum5_002009, CHENIX (TN), (3|A,5|A,7|A)-3,7-Dihydroxycholan-24-oic Acid, (+)-chenodeoxycholic acid, bmse000908, 7a-Hydroxy-desoxycholsaeure, EC 207-481-8, AC1L1UK8, BIDD:PXR0056, Chenodeoxycholic acid [INN], SCHEMBL25055, BSPBio_000190, GTPL608, MLS002154253, 3a,7a-dihydroxy-5b-cholanate, SPBio_002409, BPBio1_000210, CHEMBL240597, Chenodeoxycholic acid, >=97%, DTXSID2020260, 7.alpha.-Hydroxylithocholic acid, BDBM21674, 3a,7a-dihydroxy-5b-cholanic acid, HMS1568J12, HMS2095J12, HMS2234I22, HMS3712J12, Chenodeoxycholic acid (JP16/INN), Chenodeoxycholic acid (JP17/INN), ZINC3914808, Tox21_110412, Tox21_200491, 3a,7a-dihydroxy-5b-cholan-24-oate, HSCI1_000210, LMST04010032, SBB002935, AKOS024280614, CCG-220285, CS-0834, DB06777, LS-7259, MCULE-3421183878, SMP1_000064, 3.alpha.,7.alpha.-Dihydroxycholansaeure, 3a,7a-dihydroxy-5b,14a,17b-cholanate, 3a,7a-dihydroxy-5b-cholan-24-oic acid, NCGC00142400-03, NCGC00142400-04, NCGC00258045-01, 3.alpha.,7.alpha.-Dihydroxycholanic acid, AN-23481, AS-13636, HY-76847, SMR000857194, ST033520, AB2000327, TR-017501, 3a,7a-dihydroxy-5b,14a,17b-cholanic acid, AB00513822, S1843, (3a,5b,7a)-3,7-dihydroxy-cholan-24-oate, 3alpha, 7alpha-dihydroxy-5beta-cholanoic acid, 3alpha, 7alpha,-dihydroxy-5beta-cholanic acid, C-2900, C02528, D00163, J10019, W-5059, (3a,5b,7a)-3,7-dihydroxy-cholan-24-oic acid, 25795-EP2289883A1, 25795-EP2295411A1, 25795-EP2315303A1, AB00513822-06, AB00513822_07, Chenodiol;Chenodesoxycholic acid;Chenocholic acid, 3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-saure, 3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanic acid, Dihydroxy-3.alpha.,7.alpha.(5.beta.)Cholanic acid, Leadiant (formerly Chenodeoxycholic acid sigma-tau), 3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanoic acid, BRD-K18135438-001-16-7, 0DBBBC66-0CFA-4DB9-97F4-5B1492756A02, Z1270387252, 3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid, UNII-JIY1ILR284 component RUDATBOHQWOJDD-BSWAIDMHSA-N, 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-, (3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid, 3,7-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.)- #, Chenodeoxycholic acid, 500 mug/mL in methanol, certified reference material, Chenodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard, Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-, (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadecan-14-yl]pentanoic acid, (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid, Chenophalk, Quenobilan, Quenocol, Acid, Chenique, Acid, Chenic, Chenodeoxycholicacid, Acid, Chenodeoxycholic, Acid, Gallodesoxycholic, Chenodeoxycholate, Sodium, URSODEOXYCHOLIC ACID, D03ZTE, D0Y1RT, Chenodeoxycholic acid /CDCA, C24H40O4, CID10133, c0750, ACN-040187, C24-H40-O4, Chenodeoxycholic acid, 98% - 1G 1g, CS-O-05568, B1908, 3-alpha,7-alpha-dihydroxy-5beta-cholanic acid, D002635, (3-alpha,5-beta,7-alpha)-3,7-Dihydroxycholan-24-oic acid, CDC, 139953-73-4,

Complexity	605
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	392.293g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	392.58g/mol
Monoisotopic Mass	392.293g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	77.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H350-H360
Packing Group
Precautionary statements	P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number