AG002J8F

207737-97-1 | Taurodeoxycholic acid sodium salt monohydrate

AG002J8F

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CAS Number	207737-97-1
Catalog Number	AG002J8F(AGN-PC-0QWLBJ)
Chemical Name	Taurodeoxycholic acid sodium salt monohydrate
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;hydrate
InChI	InChI=1S/C26H45NO6S.Na.H2O/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);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
InChI Key	OLPIZAYYAVQETM-GGPRKOIFSA-M
MDL Number	MFCD00149238
Molecular Formula	C26H46NNaO7S
Molecular Weight	539.7007
SMILES	C[C@@]14[C@@H](CC[C@@H]4[C@H](C)CCC(NCCS(=O)([O-])=O)=O)[C@H]2[C@@H]([C@]([C@@H](C[C@H](O)CC3)CC2)3C)C[C@@H]1O.O.[Na+]
Synonyms	Sodium taurodeoxycholate hydrate, 207737-97-1, Taurodeoxycholic acid sodium salt hydrate, taurodeoxycholic acid sodium salt monohydrate, MFCD00149238, Taurodeoxycholic acid sodium salt, Taurodeoxycholic acid, sodium salt hydrate, 97%, 2-([3alpha,12alpha-Dihydroxy-24-oxo-5beta-cholan-24-yl]amino)ethanesulfonic acid, C26H44NO6S.Na.H2O, N-(Deoxycholyl)taurine sodium salt, 7738AH, AKOS030491315, Sodium taurodeoxycholate hydrate, >=95% (TLC), Sodium taurodeoxycholate hydrate, BioXtra, >=97% (TLC), 2-([3|A,12|A-Dihydroxy-24-oxo-5|A-cholan-24-yl]amino)ethanesulfonic acid, 3|A,12|A-Dihydroxy-5|A-cholan-24-oic acid N-(2-sulfoethyl)amide sodium salt, 2-[[(3,5,12)-3,12-Dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid sodium salt hydrate, Ethanesulfonic acid, 2-[[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:), CS-O-15271, Taurodeoxycholicacidsodiumsaltmonohydrate,

Complexity	864
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	539.289g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	539.704g/mol
Monoisotopic Mass	539.289g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	136A^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

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