AG008R3F

1180-95-6 | Taurodeoxycholic Acid Sodium Salt

AG008R3F

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CAS Number	1180-95-6
Catalog Number	AG008R3F(AGN-PC-0PBFX1)
Chemical Name	Taurodeoxycholic Acid Sodium Salt
EC Number	214-652-0
IUPAC Name	sodium;2-[[(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]pentanoyl]amino]ethanesulfonate
InChI	InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
InChI Key	YXHRQQJFKOHLAP-FVCKGWAHSA-M
MDL Number	MFCD00003671
Molecular Formula	C26H44NNaO6S
Molecular Weight	521.6854
SMILES	O=S(CCNC(CC[C@@H](C)[C@H]3CC[C@@]4([H])[C@]2([H])CC[C@]1([H])C[C@H](O)CC[C@@](C)1[C@]([H])2C[C@H](O)[C@]34C)=O)([O-])=O.[Na+]
UNII	5PE424S83L
Synonyms	Acid, Taurodeoxycholic, Deoxycholate, Taurine, Deoxycholyltaurine, Sodium Taurodeoxycholate, Taurine Deoxycholate, Taurodeoxycholate, Taurodeoxycholate, Sodium, Taurodeoxycholic Acid, 1180-95-6, UNII-5PE424S83L, Taurodeoxycholic acid sodium salt, Sodium taurodeoxylate, 5PE424S83L, Taurodeoxycholate sodium salt, SODIUM TAURODEOXYCHOLATE, EINECS 214-652-0, 2-([3alpha,12alpha-Dihydroxy-24-oxo-5beta-cholan-24-yl]amino)ethanesulfonic acid, AC1Q1VNX, taurodeoxycholic acid sodium, AKOS016009415, Sodium 2-(((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethane-1-sulphonate, AX8152418, ST2407585, C-30010, I04-12501, sodium 2-((4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate, sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate, sodium 2-[(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]pentanamido]ethane-1-sulfonate, C26H45NO6S.Na, Sodium taurodeoxycholate hydrate, C26-H45-N-O6-S.Na, CID2733767, CID 2733767, S-6561, Taurodeoxycholic acid sodium salt, 97% - 1G 1g, Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt, Sodium 2-[[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate,

Complexity	864
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	521.279g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	521.689g/mol
Monoisotopic Mass	521.279g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	135A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number