AG003A7N

83-44-3 | 3α,12α-Dihydroxy-5β-cholanic acid

AG003A7N

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CAS Number	83-44-3
Catalog Number	AG003A7N(AGN-PC-0OITP3)
Chemical Name	3α,12α-Dihydroxy-5β-cholanic acid
EC Number	201-478-5
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI Key	KXGVEGMKQFWNSR-LLQZFEROSA-N
MDL Number	MFCD00003673
Molecular Formula	C24H40O4
Molecular Weight	392.5720
NSC Number	8797
SMILES	O[C@H]1C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@@H](CCC(=O)O)C)[C@]4([C@H](C[C@@H]3[C@]2(CC1)C)O)C
UNII	005990WHZZ
Synonyms	12beta-Isomer Deoxycholic Acid, 3beta-Isomer Deoxycholic Acid, 5alpha-Isomer Deoxycholic Acid, Acid, 5alpha-Isomer Deoxycholic, Acid, Choleic, Acid, Deoxycholic, Acid, Desoxycholic, Acid, Dihydroxycholanoic, Acid, Lagodeoxycholic, Choleic Acid, Deoxycholate, Deoxycholate, Sodium, Deoxycholic Acid, Deoxycholic Acid, 12beta Isomer, Deoxycholic Acid, 12beta-Isomer, Deoxycholic Acid, 3beta Isomer, Deoxycholic Acid, 3beta-Isomer, Deoxycholic Acid, 5alpha Isomer, Deoxycholic Acid, 5alpha-Isomer, Deoxycholic Acid, Disodium Salt, Deoxycholic Acid, Magnesium (2:1) Salt, Deoxycholic Acid, Monoammonium Salt, Deoxycholic Acid, Monopotassium Salt, Deoxycholic Acid, Monosodium Salt, Deoxycholic Acid, Sodium Salt, 12beta-Isomer, Desoxycholic Acid, Dihydroxycholanoic Acid, Lagodeoxycholic Acid, Sodium Deoxycholate, DEOXYCHOLIC ACID, 83-44-3, deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic, Choleic acid, Degalol, Deoxycholatic acid, Droxolan, Pyrochol, Septochol, Desoxycholsaeure, 7alpha-Deoxycholic acid, Cholic acid, deoxy-, Dihydroxycholanoic acid, ATX-101, 7-Deoxycholic acid, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid, 3,12-Dihydroxycholanic acid, Deoxy cholic acid, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid, 5-beta-Deoxycholic acid, Sodium deoxycholate, Desoxycholsaeure [German], UNII-005990WHZZ, 3-Hydroxy-polydeoxycholic acid, 3alpha-Hydroxy-polydeoxycholate, NSC8797, MFCD00003673, 7.alpha.-Deoxycholic acid, CHEBI:28834, Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-, KXGVEGMKQFWNSR-LLQZFEROSA-N, 005990WHZZ, 3-alpha,12-alpha-Dihydroxycholansaeure [German], 3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid, 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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, 3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid, Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-, Kybella, 3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-, 3.alpha.,12.alpha.-Dihydroxycholanic acid, NSC 8797, 17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol, l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol, Deoxycholic acid, 98.5%, Desoxycholsaure, 3alpha,12alpha-Dihydroxy-5beta-cholanate, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid, CCRIS 1627, HSDB 293, Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid, 5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-, EINECS 201-478-5, 17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol, Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-, homopolymer, BRN 3219882, ATX 101, (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, DXC, SMR000112166, Desoxycholic acid [NF], Deoxycholatate, de-oxycholate, deoxy-Cholate, NSC-8797, Deoxycholic acid [USAN:INN], ATX101, 5b-Deoxycholate, 7-Deoxycholate, deoxy-Cholic acid, 3|A,12|A-Dihydroxy-5|A-cholanic acid, Kybella (TN), 5b-Deoxycholic acid, 7-Desoxycholic acid, 3-alpha,12-alpha-Dihydroxycholansaeure, 1e3v, Spectrum5_002007, bmse000833, AC1L5BW0, SCHEMBL4300, BIDD:PXR0198, GTPL610, 115349-14-9, 4-10-00-01608 (Beilstein Handbook Reference), MLS001066423, MLS001306460, Deoxycholic acid (USAN/INN), (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, CHEMBL406393, 5b-Cholanic acid-3a,12a-diol, Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-, DTXSID0042662, DEOXYCHOLIC ACID FREE ACID, HMS2270H22, HY-N0593, ZINC3914810, Deoxycholic acid, >=98% (HPLC), AN-774, BBL013877, BDBM50375599, Deoxycholic acid, >=99.0% (T), LMST04010040, s4689, SBB058040, STK801948, AKOS005622617, CS-7613, DB03619, MCULE-2553099876, AS-13233, BP-13275, H681, NCI60_041946, SC-18172, 3-.alpha.,12-.alpha.-Dihydroxycholansaeure, Deoxycholic acid, BioXtra, >=98% (HPLC), C04483, D10781, W-3065, 25793-EP2289879A1, 25793-EP2295401A2, 25793-EP2315303A1, SR-01000765601, 5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-, SR-01000765601-2, Cholan-24-oic acid,3,12-dihydroxy-, (3a,5b,12a)-, Z1945707492, UNII-JIY1ILR284 component KXGVEGMKQFWNSR-LLQZFEROSA-N, 5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-, 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy- (8CI), 3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #, Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)- (9CI), Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-, Deoxycholic acid, 500 mug/mL in methanol, certified reference material, (3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid, Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-, Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard, l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol, (4R)-4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, (4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadecan-14-yl]pentanoic acid, (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid, Cholanoic acid, Acid, Choleic, Acid, Deoxycholic, Acid, Desoxycholic, Lagodeoxycholic Acid, Deoxycholate, Sodium, Acid, Lagodeoxycholic, Acid, Dihydroxycholanoic, HYODEOXYCHOLIC ACID, D02PQB, 3beta-Isomer Deoxycholic Acid, Deoxycholic acid, 99% 25g, 5alpha-Isomer Deoxycholic Acid, 12beta-Isomer Deoxycholic Acid, ATX-101, APIM Therapeutics, Deoxycholic Acid, 3beta Isomer, Deoxycholic Acid, 3beta-Isomer, Acid, 5alpha-Isomer Deoxycholic, C24H40O4, Deoxycholic Acid, 5alpha Isomer, Deoxycholic Acid, 5alpha-Isomer, Deoxycholic Acid, Disodium Salt, Deoxycholic Acid, 12beta Isomer, Deoxycholic Acid, 12beta-Isomer, Deoxycholic Acid, Monosodium Salt, Deoxycholic Acid, Monoammonium Salt, (C24-H40-O4)x-, c0315, CID222528, Deoxycholic Acid, Monopotassium Salt, ACN-057381, C24-H40-O4, Deoxycholic Acid, Magnesium (2:1) Salt, 3A,12A-DIHYDROXY-5BETA-CHOLANIC ACID, Deoxycholic Acid, Sodium Salt, 12beta-Isomer, D003840, 3-alpha-12-alpha-dihydroxy-5-beta-cholan-24-syre, WLN: L E5 B666TJ A1 DQ E1 FY1&2VQ OQ, Proliferating cell nuclear antigen (peptide, cancer), APIM, (3-alpha,5-beta,12-alpha)-3,12-Dihydroxycholan-24-oic acid, Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-, 17-beta-(1-methyl-3-carboxypropyl)etiocholane-3-alpha,12-alpha-diol, DCA, DHO,

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	H302-H412
Packing Group
Precautionary statements	P273
UN Code	\N

Certificate of Analysis

Lot Number