AG00ID5L

81-25-4 | Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-

AG00ID5L

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CAS Number	81-25-4
Catalog Number	AG00ID5L(AGN-PC-0OIIP0)
Chemical Name	Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-
EC Number	201-337-8
IUPAC Name	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI Key	BHQCQFFYRZLCQQ-OELDTZBJSA-N
MDL Number	MFCD00003672
Molecular Formula	C24H40O5
Molecular Weight	408.5714
NSC Number	6135
SMILES	C[C@@H]([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])C[C@H](O)[C@]12C)CCC(O)=O
UNII	G1JO7801AE
Synonyms	Acid, Cholic, Cholic Acid, cholic acid, 81-25-4, cholate, Colalin, Cholalic acid, Cholalin, Cholsaeure, Cholbam, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid, NSC-6135, Cholic acid, 5beta-, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid, UNII-G1JO7801AE, MFCD00003672, HSDB 982, (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, Cholic acid [USAN], 3,7,12-Trihydroxycholanic acid, CHEMBL205596, G1JO7801AE, CHEBI:16359, NSC6135, BHQCQFFYRZLCQQ-OELDTZBJSA-N, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate, Colalin (VAN), Cholsaeure [German], CHD, Cholic acid (USAN), cholicacid, 3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid, 5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy-, C24H40O5, 3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-, 17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol, 3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha), Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid, CCRIS 1626, 5a-cholic acid, kolbam, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-, EINECS 201-337-8, (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid, BRN 2822009, 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, SMR000112165, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-, 3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German], Cholalate, OrphacolReg, cholic-acid, 5a-Allocholate, (3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid, 5a-Cholate, 5b-Cholate, 5b-Cholic acid, 5a-Allocholic acid, Cholbam (TN), Cholic acid (8CI), 5.beta.-Cholic acid, PubChem16772, AC1L5ACI, Spectrum5_002005, 3alpha,7alpha,12alpha-Trihydroxycholanic acid, bmse000650, EC 201-337-8, 3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure, 3alpha,7alpha,12alpha-Trihydroxy-5 beta-cholan-24-ic acid, BIDD:PXR0196, SCHEMBL27461, GTPL609, 3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid, 4-10-00-02072 (Beilstein Handbook Reference), MLS001066422, MLS002207051, 3a,7a,12a-Trihydroxycholanate, DTXSID6040660, BDBM21680, BIC0608, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-, HMS2268L18, 3a,7a,12a-Trihydroxy-b-cholanate, 3a,7a,12a-Trihydroxycholanic acid, HY-N0324, ZINC6858022, 3a,7a,12a-Trihydroxy-5b-cholanate, 5b-Cholanic acid-3a,7a,12a-triol, BBL029799, LMST04010001, STK801993, 3a,7a,12a-Trihydroxy-5b-cholanoate, 3a,7a,12a-Trihydroxy-beta-cholanate, AKOS005622502, 3a,7a,12a-Trihydroxy-b-cholanic acid, CS-6608, DB02659, MCULE-7032345049, 3a,7a,12a-Trihydroxy-5A-cholanic acid, 3a,7a,12a-Trihydroxy-5b-cholanic acid, 3a,7a,12a-Trihydroxy-5b-cholanoic acid, 3a,7a,12a-Trihydroxy-beta-cholanic acid, AK-77688, BP-30084, K446, SC-46787, ST024722, 3a,7a,12a-trihydroxy-5a-cholan-24-oate, 3a,7a,12a-Trihydroxy-5b-cholan-24-oate, AB1003389, Cholic acid, Vetec(TM) reagent grade, 98%, N1680, ST24026431, 3a,7a,12a-trihydroxy-(5a)-cholan-24-oate, Cholic acid, from ox or sheep bile, >=98%, 3a,7a,12a-trihydroxy-5a-cholan-24-oic acid, 3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid, 7060-EP2289879A1, 7060-EP2289883A1, 7060-EP2315303A1, C00695, D10699, 3a,7a,12a-trihydroxy-(5a)-cholan-24-oic acid, 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol, 198976-EP2280282A1, SR-01000765698, 3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid, SR-01000765698-4, 3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid, 3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure, 3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid, 3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanoic acid, 3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate, Cholic acid, British Pharmacopoeia (BP) Reference Standard, Cholic acid, European Pharmacopoeia (EP) Reference Standard, UNII-JIY1ILR284 component BHQCQFFYRZLCQQ-OELDTZBJSA-N, 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol, 3|A,7|A,12|A-Trihydroxy-5|A-cholanic acid; Cholanic acid, 5.beta.-Cholan-24-oic acid,7.alpha.,12.alpha.-trihydroxy-, 5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI), 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oate, 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid, Cholic acid, 500 mug/mL in methanol, certified reference material, Cholic acid, United States Pharmacopeia (USP) Reference Standard, 17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol, 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oic acid, 3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid, 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt, (3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid, 17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.alpha.,12.alpha.-triol, 3,7,12-Trihydroxy-cholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3 alpha,5 beta,7 alpha,12 alpha)-, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)- (9CI), Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI), Cholan-24-oic acid,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-, (4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid, (R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, Cholanic acid, orphacol, Allocholate, Cholates, ursocholic acid, Allocholic acid, cholsyre-, Acid, Cholic, Cholic acid /CA, SODIUM CHOLATE, Cholan-24-oic acid, D0OR2L, Cholic acid, 98% 25g, c0324, CID221493, C24-H40-O5, CB11514, CS-O-05569, Cholic Acid 98% for biochemistry 25gm, Cholic acid, 98% - 100G 100g, E1000, D019826, D020355, CA, (3-alpha,5-beta,7-alpha,12-alpha)-3,7,12-Trihydroxycholan-24-oic acid, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha, 5-beta, 7-alpha, 12-alpha)-, 129874-08-4, 361-09-1,

Complexity	637
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	408.288g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	408.579g/mol
Monoisotopic Mass	408.288g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	98A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number