AG00D7ZJ

516-35-8 | 2-[4-(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)pentanoylamino]ethanesulfonic acid

AG00D7ZJ

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CAS Number	516-35-8
Catalog Number	AG00D7ZJ(AGN-PC-0SAVAA)
Chemical Name	2-[4-(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)pentanoylamino]ethanesulfonic acid
IUPAC Name	2-[[(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]pentanoyl]amino]ethanesulfonic acid
InChI	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChI Key	BHTRKEVKTKCXOH-BJLOMENOSA-N
MDL Number	MFCD00232922
Molecular Formula	C26H45NO6S
Molecular Weight	499.7036
SMILES	C[C@@H]([C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)CCC(NCCS(=O)(O)=O)=O
UNII	651KU15938
Synonyms	Acid, Taurochenodeoxycholic, Chenodeoxycholate, Taurine, Chenodeoxycholyltaurine, Taurine Chenodeoxycholate, Taurochenodeoxycholate, Taurochenodeoxycholic Acid, TAUROCHENODEOXYCHOLIC ACID, Taurochenodeoxycholate, Chenyltaurine, Chenodeoxycholyltaurine, Taurochenodesoxycholic acid, 516-35-8, 12-Deoxycholyltaurine, Taurine chenodeoxycholate, C26H45NO6S, Chenodeoxycholoyltaurine, 12-Desoxycholyltaurine, CHEMBL185878, CHEBI:16525, UNII-651KU15938, 651KU15938, N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine, TCDCA, n-(3a,7a-dihydroxy-5b-cholan-24-oyl)-taurine, Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, TUD, Taurochenodesoxycholate, Taurochenodesoxycholic Acid Sodium Salt, AC1L8TKZ, Chenyltaurine Sodium Salt, SCHEMBL56780, GTPL4747, SCHEMBL20261728, 12-Deoxycholyltaurine Sodium Salt, Chenodeoxycholyltaurine Sodium Salt, 12-Desoxycholyltaurine Sodium Salt, 2-[[(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]pentanoyl]amino]ethanesulfonic acid, 2-[4-(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)pentanoylamino]ethanesulfonic acid, HY-N2027, ZINC5822376, 7211AB, BDBM50375595, LMST05040005, MFCD00232922, AKOS025290383, CS-6329, NCI60_028900, 2-[[(3|A,5|A,7|A)-3,7-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic Acid Sodium Salt, ST24049328, C05465, 3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide, 3|A,7|A-Dihydroxy-N-(2-sulfoethyl)-5|A-cholan-24-amide, UNII-JIY1ILR284 component BHTRKEVKTKCXOH-BJLOMENOSA-N, N-(3|A,7|A-dihydroxy-5|A-cholan-24-oyl)taurine Sodium Salt, 2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate, 2-([3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan24-yl]amino)ethanesulfonic acid, 2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid, 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE, 2-[(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]pentanamido]ethane-1-sulfonic acid, 2-{[(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid, Chenodeoxycholate, Taurine, URSODEOXYCHOLIC ACID, Acid, Taurochenodeoxycholic, D02YJL, C26-H45-N-O6-S, AR-1J8384, CID387316, Taurochenodeoxycholic acid sodium salt, 2-[4- pentanoylamino]ethanesulfonicacid, 1919A, D013655, 128-13-2, 51934-39-5, 6009-98-9,

Complexity	858
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	499.297g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	499.707g/mol
Monoisotopic Mass	499.297g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	132A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

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

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