AG00DEOX

434-13-9 | Lithocholic Acid MaxSpec® Standard

AG00DEOX

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CAS Number	434-13-9
Catalog Number	AG00DEOX(AGN-PC-0OAEXM)
Chemical Name	Lithocholic Acid MaxSpec® Standard
EC Number	207-099-1
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChI Key	SMEROWZSTRWXGI-HVATVPOCSA-N
MDL Number	MFCD00003682
Molecular Formula	C24H40O3
Molecular Weight	376.5726
NSC Number	683770
SMILES	C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
UNII	5QU0I8393U
Synonyms	Acid, Isolithocholic, Acid, Lithocholic, Isolithocholic Acid, Lithocholate, Lithocholic Acid, LITHOCHOLIC ACID, 434-13-9, Lithocolic acid, Lithocholate, 3alpha-Hydroxy-5beta-cholanic acid, 3alpha-Hydroxy-5beta-cholan-24-oic acid, 3-Hydroxycholan-24-oic acid, 3alpha-Hydroxycholanic acid, 3-alpha-Hydroxycholanic acid, 5beta-Cholanic acid-3alpha-ol, NCI-C03861, 3alpha-Hydroxy-5beta-cholanoic acid, (3alpha,5beta)-3-hydroxycholan-24-oic acid, 3-alpha-Hydroxy-5-beta-cholanic acid, CCRIS 363, UNII-5QU0I8393U, 3alpha-Hydroxy-5beta-cholanate, 5-beta-Cholanic acid, 3-alpha-hydroxy-, Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-, HSDB 4113, 5beta-Cholan-24-oic acid, 3alpha-hydroxy-, EINECS 207-099-1, NSC683770, (3-alpha,5-beta)-3-Hydroxycholan-24-oic acid, NSC 657956, BRN 3217757, CHEMBL1478, 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol, 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol, 3|A-Hydroxy-5|A-cholanic acid, CHEBI:16325, 5-beta-Cholan-24-oic acid, 3-alpha-hydroxy-, SMEROWZSTRWXGI-HVATVPOCSA-N, 5QU0I8393U, 5beta-Cholan-24-oic acid-3alpha-ol, MFCD00003682, NSC 683770, ST069335, DSSTox_CID_779, Cholan-24-oic acid, 3-hydroxy-, (3a,5b)-, DSSTox_RID_75786, DSSTox_GSID_20779, (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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, Litocholic acid, (3beta,5beta,14beta,17alpha)-3-Hydroxycholan-24-Oic Acid, Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)- (9CI), (4S)-4-((1S,2S,11S,5R,7R,10R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0. 0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, (R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, SR-05000000450, lithocholic-acid, NSC657956, NSC-683770, Prestwick_88, 4OA, CAS-434-13-9, Lithocholic Acid,(S), 4q0a, Lithocholic acid, 98%, Prestwick0_000796, Prestwick1_000796, Prestwick2_000796, Prestwick3_000796, Spectrum5_002021, 3|A-Hydroxycholanic Acid, bmse000686, UPCMLD-DP153, AC1L1U2Z, cid_9903, Lithocholic acid, >=95%, BIDD:PXR0054, SCHEMBL28449, BSPBio_000932, GTPL611, 4-10-00-00785 (Beilstein Handbook Reference), MLS002154006, 3.alpha.-Hydroxycholanic acid, 3a-Hydroxy-5ss-cholanic acid, SPBio_002871, BPBio1_001026, 3a-hydroxy-5b-cholan-24-oate, DTXSID6020779, UPCMLD-DP153:001, 3alphahydroxy-5beta-cholanic acid, BIA0111, 3|A-Hydroxy-5|A-cholanoic Acid, ZX-AFC000913, 5ss--Cholan-24-oic acid-3a-ol, HMS1570O14, HMS2097O14, HMS2269C14, HMS3714O14, 3|A-Hydroxy-5|A-cholan-24-oate, 3a-hydroxy-5b-cholan-24-oic acid, HY-B0172, ZINC3918156, 5|A-Cholan-24-oic acid-3|A-ol, Tox21_201868, Tox21_302791, 3a-Hydroxy-5ss-cholan-24-oic acid, 5.beta.-Cholanic acid-3.alpha.-ol, BDBM50236238, LMST04010003, LS-118, s4003, SBB012598, (3a,5b)-3-hydroxy-cholan-24-oate, AKOS016010251, 3|A-Hydroxy-5|A-cholan-24-oic acid, CCG-220796, CS-2049, DS-3878, 3.alpha.-Hydroxy-5.beta.-cholanic acid, NCGC00091272-01, NCGC00091272-04, NCGC00091272-06, NCGC00091272-07, NCGC00091272-08, NCGC00256451-01, NCGC00259417-01, (3a,5b)-3-hydroxy-cholan-24-oic acid, 3.alpha.-Hydroxy-5.beta.-cholanoic acid, AJ-47431, AK114674, LCA, M622, NCI60_028903, NCI60_030095, SC-90635, SMR000112168, (3|A,5|A)-3-Hydroxycholan-24-oic Acid, 5.beta.-Cholan-24-oic acid-3.alpha.-ol, AX8136511, TR-016841, L0089, 5-.beta.-Cholanic acid, 3-.alpha.-hydroxy-, 3.alpha.-Hydroxy-5.beta.-cholan-24-oic acid, C03990, 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-, C-30015, 17|A-(1-Methyl-3-carboxypropyl)etiocholan-3|A-ol, SR-05000000450-2, SR-05000000450-4, SR-05000000450-5, cho lan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-, Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)-, UNII-JIY1ILR284 component SMEROWZSTRWXGI-HVATVPOCSA-N, 17-.beta.-(1-Methyl-3-carboxypropyl)ethiocholan-3-.alpha.-ol, Cholan-24-oic acid, 3-hydroxy-, (3-.alpha., 5-.beta.)-, (3alpha,5alpha,8alpha,14beta,17alpha)-3-hydroxycholan-24-oic acid, Lithocholic acid, European Pharmacopoeia (EP) Reference Standard, AC268B61-0548-4391-90E9-546636926870, Lithocholic acid, 50 mug/mL in methanol, certified reference material, (4R)-4-((3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, Isolithocholic acid, Acid, Lithocholic, Acid, Isolithocholic, LITHOCHOLICACID, Bevacizumab + Trastuzumab, D04SLF, D0K9CR, CID9903, C24H40O3, C24-H40-O3, CS-O-05567, A8463, D008095, Cholan-24-oic acid, 3-hydroxy-, (3.alpha.,5.beta.)-,

Complexity	574
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Exact Mass	376.298g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	376.581g/mol
Monoisotopic Mass	376.298g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	57.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.3

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