5β-Cholanic acid-3α,12α-diol N-(2-sulphoethyl)-amide sodium salt

• CAS: 1180-95-6
• Catalog Number: ACM1180956
• Category: Steroidal Compounds
• Molecular Weight: 521.69
• Molecular Formula: C₂₆H₄₄NNaO₆S
• Synonyms: Taurodeoxycholic acid sodium salt; Taurodeoxycholate sodium salt; Sodium taurodeoxycholate hydrate
• 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
• Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
• InChI Key: YXHRQQJFKOHLAP-FVCKGWAHSA-M
• Melting Point: 204 - 208ºC
• Appearance: white crystalline powder.
• EC Number: 214-652-0
• Exact Mass: 521.27900
• Hazard Statements: Xi: Irritant
• Stability: Stable under normal temperatures and pressures.
• WGK Germany: 3

Synthetic Use

Upstream Synthesis Route 1

• 107-35-7
• 83-44-3

• 1180-95-6

Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 20, p. 4109 - 4115

Upstream Synthesis Route 2

• 107-35-7
• 83-44-3

• 1180-95-6

Reference: [1]Organic and Biomolecular Chemistry,2012,vol. 10,p. 4109 - 4115

Downstream Synthesis Route 1

• 1180-95-6

• 107-35-7
• 83-44-3

Reference: [1]Steroids,2006,vol. 71,p. 189 - 198

* For details of the synthesis route, please refer to the original source to ensure accuracy.