Ethanesulfonic acid,2-[[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)

The Sodium taurochenodeoxycholate is an organic compound with the formula C₂₆H₄₄NNaO₆S. The systematic name of this chemical is sodium 2-[(3,7-dihydroxy-24-oxocholan-24-yl)amino]ethanesulfonate. With the CAS registry number 6009-98-9, it is also named as Ethanesulfonic acid, 2-(((3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, monosodium salt. Besides, it should be stored in a closed cool and dry place.

Physical properties about Sodium taurochenodeoxycholate are: (1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): -1.33; (3)ACD/LogD (pH 7.4): -1.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 101.52 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CCNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
(2)InChI: InChI=1/C26H45NO6S.Na/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);/q;+1/p-1
(3)InChIKey: IYPNVUSIMGAJFC-REWHXWOFAW
(4)Std. InChI: InChI=1S/C26H45NO6S.Na/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);/q;+1/p-1
(5)Std. InChIKey: IYPNVUSIMGAJFC-UHFFFAOYSA-M