Back to Search
Molecule
Sodium Taurodeoxycholate
CAS: 1180-95-6 · C26H45NNaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1180-95-6
- Molecular Formula
- C26H45NNaO6S
- Molecular Mass
- 522.70 g/mol
Identifiers
CAS Registry Number
1180-95-6
SMILES
C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na]
InChI Key
DIBGIDJLTRRMCC-FVCKGWAHSA-N
InChI
InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
Names and Synonyms
- Sodium Taurodeoxycholate Synonym
- Ethanesulfonic acid, 2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt Synonym
- Taurine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt Synonym
- Taurodeoxycholic acid sodium salt Synonym
- Cholane, ethanesulfonic acid deriv. Synonym
- Sodium taurodeoxycholate Synonym
- Taurodeoxycholate sodium Synonym
- Sodium 3α,12α-dihydroxy-5β-cholanoyltaurate Synonym
- STDC Synonym
- Sodium taurodesoxycholate Synonym
- Sodium deoxytaurocholate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.70 g/mol | CAS Common Chemistry |
| 522.7040000000003 g/mol | RDKit | |
| 522.704 g/mol | RDKit | |
| 523.705 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DIBGIDJLTRRMCC-FVCKGWAHSA-N | CAS Common Chemistry |
| Melting Point | 171-175 °C | CAS Common Chemistry |
| Name | Sodium taurodeoxycholate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.42000000000002 Ų | RDKit |
| 127.42 Ų | RDKit | |
| LogP | 3.8568000000000033 | RDKit |
| 3.8568 | RDKit | |
| Molar Refractivity | 138.11200000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 522.28652844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 522.70 g/mol. Edit any field — others recompute live.
