CAS No.41945-48-6,Sodium tauroglycocholate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	41945-48-6
Name:	Sodium tauroglycocholate

Formula:	C₂₈H₄₇N₂NaO₈S
Molecular Weight:	594.74
Synonyms:	Ethanesulfonicacid, 2-[[[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, monosodiumsalt (9CI);Sodium glycotaurocholate;
EINECS:	255-596-7
PSA:	184.47000
LogP:	3.00430

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Specification

The Sodium tauroglycocholate, with the CAS registry number 41945-48-6, is also known as Sodium 2-({N-[(3α,5β,7α,8ξ,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycyl}amino)ethanesulfonate. Its EINECS registry number is 255-596-7. This chemical's molecular formula is C₂₈H₄₇N₂NaO₈S and molecular weight is 594.74. What's more, its IUPAC name is called Sodium 2-[[2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,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]acetyl]amino]ethanesulfonate. This chemical can be prepared by bile. This reaction needs reagent hydrochloric acid and solvent sodium hydroxide. It is used as cholagogue and surfactant.

Physical properties about Sodium tauroglycocholate are: (1)#H bond acceptors: 10; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 12; (4)Polar Surface Area: 184.47 Å².

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)CCNC(=O)CNC(=O)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]4C[C@H](O)[C@@]23C
(2) InChI: InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1
(3) InChIKey: PUODKHBECQMSKY-QRPKJZHMSA-M