AG002J5N

207614-05-9 | Sodium glycocholate hydrate

AG002J5N

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CAS Number	207614-05-9
Catalog Number	AG002J5N(AGN-PC-0WALO9)
Chemical Name	Sodium glycocholate hydrate
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]acetate;dihydrate
InChI	InChI=1S/C26H43NO6.Na.2H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;2*1H2/q;+1;;/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;;/m1.../s1
InChI Key	SDTQNTQLAZRSIC-NWNSWQEHSA-M
MDL Number	MFCD00150466
Molecular Formula	C26H44NNaO7
Molecular Weight	505.6198
SMILES	O=C([O-])CNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O.[H]O[H].[Na+]
Synonyms	Glycocholic acid sodium salt hydrate, 207614-05-9, Sodium glycocholate hydrate, 98%, C26H42NO6.Na.2H2O, CTK8E9706, DTXSID70662316, PUBCHEM_45051920, SDTQNTQLAZRSIC-NWNSWQEHSA-M, 6739AF, MFCD00150466, AKOS030243378, RT-013101, Sodium glycocholate hydrate, SODIUMGLYCOCHOLATEHYDRATE,98,

Complexity	766
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	523.312g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	523.643g/mol
Monoisotopic Mass	523.312g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	132A^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-P305+P351+P338
UN Code

Certificate of Analysis

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