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| CAS No.: | 6009-98-9 |
|---|---|
| Name: | TAUROCHENODEOXYCHOLIC ACID SODIUM SALT |
| Molecular Structure: | |
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| Formula: | C26H44NNaO6S |
| Molecular Weight: | 521.694 |
| Synonyms: | Ethanesulfonicacid, 2-[[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, monosodiumsalt (9CI);Taurine, N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-, monosodium salt(8CI);Taurochenodeoxycholic acid sodium salt (6CI);NSC 681055;Sodiumtaurochenodeoxycholate;Sodium taurochenodesoxycholate; |
| Density: | 1.164?g/mL?at 25?°C(lit.) |
| Melting Point: | 165-175 °C |
| Boiling Point: | 215?°C(lit.) |
| Flash Point: | 195?°F |
| Appearance: | WHITE TO OFF-WHITE POWDER |
| Safety: | 24/25 |
| PSA: | 135.14000 |
| LogP: | 4.52640 |
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| Conditions | Yield |
|---|---|
| With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; sodium hydroxide In water; acetonitrile; tert-butyl alcohol at 20 - 80℃; | 93% |
- 6009-98-9
sodium taurochenodeoxycholate
- 35807-85-3
tauroursodeoxycholic acid sodium salt
| Conditions | Yield |
|---|---|
| With 7α-hydroxysteroid dehydrogenases co-immobilised on modified chitosan microspheres; NADPH In aq. buffer at 25℃; for 5h; pH=8.5; Catalytic behavior; Reagent/catalyst; Enzymatic reaction; | 70% |
| Conditions | Yield |
|---|---|
| With ethylenediaminetetraacetic acid; chloylglycine hydrolase; 2-hydroxyethanethiol In phosphate buffer at 20℃; for 0.333333h; pH=8; | A n/a B 100 % Chromat. |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 100 percent Chromat. / chloylglycine hydrolase; β-mercaptoethanol; EDTA / aq. phosphate buffer / 0.33 h / 20 °C / pH 8 2: 75 percent / Sepharose-CL6B; 7β-hydroxysteroid dehydrogenase; TEA / NAD(+) / H2O / 120 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| In water at 25℃; pH=7; Thermodynamic data; Concentration; phosphate buffer; |
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Specification
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