1. Primary Information
| English name: | Sodium taurochenodeoxycholate |
| CAS No.: | 6009-98-9 |
| Molecular formula: | C26H44NNAO6S |
| Molecular weight: | 521.7 g/mol |
| SMILES: | CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+] |
| Structural class: | |
| Other identifiers: |
chenyl taurine sodium tauroursodeoxycholate tauroursodeoxycholate sodium salt tauroursodeoxycholic acid tauroursodeoxycholic acid, (3alpha,5alpha,7alpha)-isomer |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 230 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 97% | 400 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | 97% | 1200 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | 97% | 3320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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
4.2 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/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
4.3 InChIKey
IYPNVUSIMGAJFC-HLEJRKHJSA-M
4.4 Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
4.5 Isomeric SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
